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Quantum Drug hit identification tool
Drug Hit Identification Tool calculates the IC50 (Kd, Ki, pKd) value of any protein-ligand complex, docks a small-molecule in the active site of a protein and performs screening a library of compounds against a target-protein or DNA/RNA. Hit Identification Tool consists of three modules: The IC50 module, 2) Ligand Docking and 3) Library Screening modules. Drug Hit Identification Tool can run both in Windows and Linux environments.
Hit Identification overview brochure
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Title: CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II COMPLEXED WITH AN ANTICONVULSANT SUGAR SULFAMATE |
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Functional Class: Lyase Primary citation: Recacha, R.,Costanzo, M.J.,Maryanoff, B.E.,Chattopadhyay, D. Crystal structure of human carbonic anhydrase II complexed with an anti-convulsant sugar sulphamate. Biochem.J. v361 pp.437-441, 2002 |
Abstract Title: Crystal structure of human carbonic anhydrase II complexed with an anti-convulsant sugar sulphamate.
Keywords: Proteins, Zinc, (1eou:a), Support, Compound, Binding, Research, Sapiens),, Anhydrase, Ester, (homo, Acid, Roll, Isozyme, Molecular, Zinc, Models, D1eoua_, Carbonate, Beta, Anhydrase, Fructose, Alpha, 2,3-o-(1-methylethylidene)-, Erythrocytes,, Humans, Ligands, Acids, None, Oxygen, One-carbon, Carbonic, Sites, 1eoua0, Electrons, Anhydrase, Carbonic, Non-u.s., Sulfonic, Sulfamic, 4,5-o-sulfonyl-beta-fructopyranose, Sulfates, Dehydratase, Binding, Beta, Metabolism, Human, Activity, Protein, Crystallography, Gov't, X-ray, Desriptors, Training set, In silico, Studies, Development, Assessment, Scoring function, Low-frequency normal modes, Degrees of freedom, Geometry refinement (optimization), Investigation, Computation of lowest-frequency modes of, Binding energy prediction, Conformational flexibility, Pharmacophore, Three-dimensional quantitative structure activity relationship methods, Conformational analysis, Profiling, ,
