| Item Type | Name |
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Academic Article
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CORAL: quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats.
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Academic Article
|
International conference: Modeling and Design of Molecular Materials--MDMM 2010 (4-8 July 2010, Wroclaw, Poland).
|
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Academic Article
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Advancing risk assessment of engineered nanomaterials: application of computational approaches.
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Academic Article
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SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.
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Academic Article
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Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents.
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Academic Article
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CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.
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Academic Article
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CORAL: classification model for predictions of anti-sarcoma activity.
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Academic Article
|
Comprehension of drug toxicity: software and databases.
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Academic Article
|
Reduction of aflatoxin B1 to aflatoxicol: a comprehensive DFT study provides clues to its toxicity.
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Academic Article
|
Using a holistic approach to assess the impact of engineered nanomaterials inducing toxicity in aquatic systems.
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Academic Article
|
Synthesis of 6-N-R-Tetrazolo[1,5-c]quinazolin-5(6H)-ones and Their Anticancer Activity.
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Academic Article
|
Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose.
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Academic Article
|
Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding.
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Academic Article
|
Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches.
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Academic Article
|
Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique.
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Academic Article
|
Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective.
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Academic Article
|
Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition.
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Academic Article
|
Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach.
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Academic Article
|
Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach.
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Academic Article
|
Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach.
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Academic Article
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Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.
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Academic Article
|
Open access in silico tools to predict the ADMET profiling of drug candidates.
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Academic Article
|
Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells.
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Academic Article
|
Principles of magnetodynamic chemotherapy.
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Academic Article
|
Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides.
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Academic Article
|
Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation.
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Academic Article
|
Mechanism of action of anticancer titanocene derivatives: an insight from quantum chemical calculations.
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|
Academic Article
|
Light-induced cytotoxicity of 16 polycyclic aromatic hydrocarbons on the US EPA priority pollutant list in human skin HaCaT keratinocytes: relationship between phototoxicity and excited state properties.
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Concept
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Acetaldehyde
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Concept
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Acetonitriles
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Concept
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Acetylcholine
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Concept
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Acetylcholinesterase
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Concept
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Acetylene
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Concept
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Acids
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Concept
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Acrylates
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Concept
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Adenine
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Concept
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Adenine Nucleotides
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Concept
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Adenosine
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Concept
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Aflatoxins
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Concept
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Air Pollutants, Occupational
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Concept
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Alanine Transaminase
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Concept
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Ethanol
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Concept
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Methanol
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Concept
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Alcohols
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Concept
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Octanols
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Concept
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Aldehydes
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Concept
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Alkaloids
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Concept
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Alkynes
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Concept
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Aluminum
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Concept
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Amides
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Concept
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Amines
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Concept
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Amino Acids
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Concept
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Ammonia
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Concept
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Quaternary Ammonium Compounds
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Concept
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Anesthetics, Local
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Concept
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Angiotensin-Converting Enzyme Inhibitors
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Concept
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Aniline Compounds
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Concept
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Anions
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Concept
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Anisoles
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Concept
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Anti-Arrhythmia Agents
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Concept
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Anti-Bacterial Agents
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Concept
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Antidiarrheals
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Concept
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Antineoplastic Agents
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Concept
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Antiviral Agents
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Concept
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Arabinose
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Concept
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Arginine
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Concept
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Argon
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Concept
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Arsenates
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Concept
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Arsenic
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Concept
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Aspartate Aminotransferases
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Concept
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Aspartic Acid
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Concept
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Aza Compounds
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Concept
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Azocines
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Concept
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Bacterial Proteins
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Concept
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Base Sequence
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Concept
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Benzamides
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Concept
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Benz(a)Anthracenes
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Concept
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Benzene
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Concept
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Benzodiazepinones
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Concept
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Benzopyrans
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Concept
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Beryllium
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Concept
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Betaine
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Concept
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Binding Sites
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Concept
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Biocompatible Materials
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Concept
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Biological Factors
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Concept
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Borates
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Concept
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Borohydrides
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Concept
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Boron Compounds
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Concept
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Bromides
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Concept
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Calcium
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Concept
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Caproates
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Concept
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Caprylates
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Concept
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Carbamates
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Concept
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Carbazoles
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Concept
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Carbohydrates
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Concept
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Carbon
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Concept
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Carbon Monoxide
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Concept
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Carcinogens
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Concept
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Carrier Proteins
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Concept
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Cations
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Concept
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Cations, Divalent
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Concept
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Cations, Monovalent
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Concept
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Chlorides
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Concept
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Chlorine
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Concept
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Chlorobenzenes
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Concept
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Chloroform
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Concept
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Cholinesterase Inhibitors
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Concept
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Cisplatin
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Concept
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Cobalt
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Concept
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Copper
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Concept
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Cresols
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Concept
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Crystallins
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Concept
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Neuromuscular Nondepolarizing Agents
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Concept
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Cyclohexanones
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Concept
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Cysteine
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Concept
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Cytosine
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Concept
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Cytotoxins
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Concept
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Deoxyadenine Nucleotides
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Concept
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Deoxyadenosines
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Concept
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Deoxycytidine
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Concept
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Deoxycytosine Nucleotides
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Concept
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Deoxyguanine Nucleotides
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Concept
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Deoxyguanosine
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Concept
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Deoxyribonucleotides
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Concept
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Deoxyribose
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Concept
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Deoxyuracil Nucleotides
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Concept
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Dimethyl Sulfoxide
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Concept
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Dimethylformamide
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Concept
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Dimethylpolysiloxanes
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Concept
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Dinitrobenzenes
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Concept
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Disulfides
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Concept
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Diterpenes
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Concept
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DNA
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Concept
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DNA, Bacterial
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Concept
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DNA, Single-Stranded
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Concept
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Dose-Response Relationship, Drug
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Concept
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Drug Interactions
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Concept
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Drug Evaluation, Preclinical
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Concept
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Drug Screening Assays, Antitumor
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Concept
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Drug Stability
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Concept
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Drug Therapy
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Concept
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Pharmaceutical Preparations
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Concept
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Coloring Agents
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Concept
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Elapid Venoms
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Concept
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Electrolytes
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Concept
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Environmental Pollutants
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Concept
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Enzyme Inhibitors
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Concept
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Enzyme Reactivators
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Concept
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Epoxy Compounds
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Concept
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Estrogens
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Concept
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Ethidium
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Concept
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Ethylenes
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Concept
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Fluorenes
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Concept
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Fluorides
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Concept
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Fluorobenzenes
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Concept
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Fluorocarbons
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Concept
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Flavin Mononucleotide
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Concept
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Folic Acid Antagonists
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Concept
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Formaldehyde
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Concept
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Formamides
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Concept
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Formates
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Concept
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Formycins
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Concept
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Free Radicals
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Concept
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Furans
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Concept
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Gases
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Concept
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Germanium
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Concept
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Glass
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Concept
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Glucose
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Concept
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Glycosides
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Concept
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Gold
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Concept
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Guanine
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Concept
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Guanosine
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Concept
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Ribonuclease T1
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Concept
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Helium
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Concept
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Heterocyclic Compounds
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Concept
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Heterocyclic Compounds, 1-Ring
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Concept
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Humic Substances
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Concept
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Hydrazines
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Concept
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Hydrocarbons, Aromatic
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Concept
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Hydrocarbons, Fluorinated
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Concept
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Hydrocarbons, Halogenated
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Concept
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Hydrogen Cyanide
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Concept
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Hydrofluoric Acid
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Concept
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Hydrogen
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Concept
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Imidazoles
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Concept
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Imides
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Concept
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Imines
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Concept
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Indoles
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Concept
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Intercalating Agents
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Concept
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Iodides
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Concept
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Ions
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Concept
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Kaolin
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Concept
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Lead
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Concept
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Leucyl Aminopeptidase
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Concept
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Ligands
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Concept
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Lipid Bilayers
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Concept
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Lipids
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Concept
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Liposomes
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Concept
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Lithium
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Concept
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Magnesium
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Concept
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Metals
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Concept
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Metals, Alkali
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Concept
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Metals, Alkaline Earth
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Concept
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Methylamines
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Concept
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Minerals
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Concept
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Mutagens
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Concept
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Naphthalenes
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Concept
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Nitrites
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Concept
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Nitro Compounds
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Concept
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Nitrobenzenes
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Concept
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Nitrogen
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Concept
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Nitrophenols
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Concept
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Nitroreductases
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Concept
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Nitroso Compounds
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Concept
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Nitrous Oxide
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Concept
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Norbornanes
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Concept
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Nucleic Acids
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Concept
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Nucleosides
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Concept
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Nucleotides
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Concept
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Octanes
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Concept
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Oligodeoxyribonucleotides
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Concept
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Oligopeptides
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Concept
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Organic Chemicals
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Concept
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Organometallic Compounds
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Concept
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Organophosphorus Compounds
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Concept
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Organoplatinum Compounds
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Concept
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Oxazines
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Concept
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Oxides
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Concept
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Oximes
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Concept
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Oxygen
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Concept
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Palladium
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Concept
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Paromomycin
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Concept
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Pentoses
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Concept
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Peptide Hydrolases
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Concept
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Peptides
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Concept
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Peroxides
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Concept
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Phenylalanine Ammonia-Lyase
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Concept
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Phenylenediamines
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Concept
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Phosphates
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Concept
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Phosphines
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Concept
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Phospholipids
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Concept
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Phosphorus
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Concept
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Plant Extracts
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Concept
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Plant Proteins
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Concept
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Platinum
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Concept
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Poly dA-dT
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Concept
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Polychlorinated Biphenyls
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Concept
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Polycyclic Compounds
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Concept
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Polymers
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Concept
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Polysorbates
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Concept
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Polytetrafluoroethylene
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Concept
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Potassium
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Concept
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Prealbumin
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Concept
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Proflavine
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Concept
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Protease Inhibitors
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Concept
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Proteins
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Concept
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Protons
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Concept
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Purine Nucleosides
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Concept
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Purine Nucleotides
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Concept
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Purines
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Concept
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Purinones
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Concept
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Pyridines
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Concept
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Pyridinium Compounds
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Concept
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Pyrimidine Nucleosides
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Concept
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Pyrimidine Nucleotides
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Concept
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Pyrimidines
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Concept
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Pyrroles
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Concept
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Pyrrolidinones
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Concept
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Quinolines
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Concept
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Quinones
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Concept
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Radiation-Sensitizing Agents
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Concept
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Rhodium
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Concept
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Ribose
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Concept
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RNA
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Concept
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RNA, Ribosomal
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Concept
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RNA, Ribosomal, 16S
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Concept
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RNA, Ribosomal, 23S
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Concept
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RNA, Transfer
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Concept
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RNA, Viral
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Concept
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Sarin
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Concept
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Selenium
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Concept
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Serine
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Concept
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Serum Albumin
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Concept
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Silanes
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Concept
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Silicon Dioxide
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Concept
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Silicon
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Concept
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Silver
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Concept
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Skatole
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Concept
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Sodium
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Concept
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Sodium Hydroxide
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Concept
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Soil Pollutants
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Concept
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Solutions
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Concept
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Solvents
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Concept
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Stereoisomerism
|
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Concept
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Streptomycin
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|
Concept
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Sulfates
|
|
Concept
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Sulfhydryl Compounds
|
|
Concept
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Sulfur
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Concept
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Surface-Active Agents
|
|
Concept
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Terpenes
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Concept
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Tetrahydrofolate Dehydrogenase
|
|
Concept
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Thiadiazoles
|
|
Concept
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Thiazoles
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|
Concept
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Thioguanine
|
|
Concept
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Thiophenes
|
|
Concept
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Thiouracil
|
|
Concept
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Thiourea
|
|
Concept
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Thymine
|
|
Concept
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Thymine Nucleotides
|
|
Concept
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Thyroid Hormones
|
|
Concept
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Thyroxine
|
|
Concept
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Titanium
|
|
Concept
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Toluene
|
|
Concept
|
Triazines
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|
Concept
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Triazoles
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|
Concept
|
Triclosan
|
|
Concept
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Trinitrotoluene
|
|
Concept
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Tyrosine
|
|
Concept
|
Uracil
|
|
Concept
|
Urea
|
|
Concept
|
Uric Acid
|
|
Concept
|
Valine
|
|
Concept
|
Water
|
|
Concept
|
Water Pollutants, Chemical
|
|
Concept
|
Xanthenes
|
|
Concept
|
Xylose
|
|
Concept
|
Zinc
|
|
Concept
|
Zinc Oxide
|
|
Concept
|
3-Mercaptopropionic Acid
|
|
Concept
|
9,10-Dimethyl-1,2-benzanthracene
|
|
Concept
|
Drug Design
|
|
Concept
|
Sodium Channels
|
|
Concept
|
Dinucleoside Phosphates
|
|
Concept
|
Molecular Probes
|
|
Concept
|
Receptors, N-Methyl-D-Aspartate
|
|
Concept
|
Cytokines
|
|
Concept
|
HIV Protease
|
|
Concept
|
RNA, Catalytic
|
|
Concept
|
Aflatoxin B1
|
|
Concept
|
Computer-Aided Design
|
|
Concept
|
HIV Protease Inhibitors
|
|
Concept
|
Reactive Oxygen Species
|
|
Concept
|
Aluminum Compounds
|
|
Concept
|
Hydroxyl Radical
|
|
Concept
|
Nitrogen Compounds
|
|
Concept
|
Alkanesulfonic Acids
|
|
Concept
|
Phosphotransferases (Alcohol Group Acceptor)
|
|
Concept
|
Selenium Compounds
|
|
Concept
|
Receptors, Purinergic P1
|
|
Concept
|
Signal Recognition Particle
|
|
Concept
|
Cholinergic Antagonists
|
|
Concept
|
Neuroprotective Agents
|
|
Concept
|
Glutamic Acid
|
|
Concept
|
Chemokines
|
|
Concept
|
Metals, Heavy
|
|
Concept
|
HIV Integrase
|
|
Concept
|
HIV Integrase Inhibitors
|
|
Concept
|
Base Pairing
|
|
Concept
|
Coated Materials, Biocompatible
|
|
Concept
|
Hydrogels
|
|
Concept
|
Methylmethacrylate
|
|
Concept
|
GC Rich Sequence
|
|
Concept
|
Receptor, trkA
|
|
Concept
|
Antimicrobial Cationic Peptides
|
|
Concept
|
Sodium Channel Blockers
|
|
Concept
|
Aconitum
|
|
Concept
|
Intercellular Signaling Peptides and Proteins
|
|
Concept
|
Fullerenes
|
|
Concept
|
Nanotubes, Carbon
|
|
Concept
|
Phosphoric Triester Hydrolases
|
|
Concept
|
Quantum Dots
|
|
Concept
|
Macromolecular Substances
|
|
Concept
|
Macrocyclic Compounds
|
|
Concept
|
Pyrazolones
|
|
Concept
|
Mutant Proteins
|
|
Concept
|
Toll-Like Receptors
|
|
Concept
|
Benzothiazoles
|
|
Concept
|
Ferrosoferric Oxide
|
|
Concept
|
Endocrine Disruptors
|
|
Concept
|
Quinazolinones
|
|
Concept
|
nef Gene Products, Human Immunodeficiency Virus
|
|
Concept
|
Isoindoles
|
|
Concept
|
Small Molecule Libraries
|
|
Concept
|
Halogenated Diphenyl Ethers
|
|
Concept
|
Drug Discovery
|
|
Concept
|
Coordination Complexes
|
|
Academic Article
|
Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski
|
|
Academic Article
|
Current Drug Safety
|
|
Academic Article
|
Advanced Drug Delivery Reviews
|
|
Academic Article
|
Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski
|
|
Academic Article
|
Towards Efficient Designing of Safe Nanomaterials Innovative Merge of Computational Approaches and Experimental Techniques. Eds. Tomasz Puzyn and Jerzy Leszczynski
|
|
Academic Article
|
Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to.
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Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection.
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Elucidating Atomistic Insight into the Dynamical Responses of the SARS-CoV-2 Main Protease for the Binding of Remdesivir Analogues: Leveraging Molecular Mechanics To Decode the Inhibition Mechanism.
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Fused Double Donor Design with a Cross-Conjugated Dibenzosilin for Dye-Sensitized Solar Cells.
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