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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: STRUCTURES OF HUMAN OXIDOSQUALENE CYCLASE INHIBITORS BOUND TO A HOMOLGOUS ENZYME |
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Functional Class: Isomerase Primary citation: Lenhart, A.,Reinert, D.,Aebi, J.,Dehmlow, H.,Morand, O.,Schulz, G. Binding Structures and Potencies of Oxidosqualene Cyclase Inhibitors with the Homologous Squalene-Hopene Cyclase J.Med.Chem. v46 pp.2083, 2003 |
Keywords: Glycosyltransferase, Alpha/alpha, Proteins, 1h39b1, Toroid, (hydroxyethyloxy)tri(ethyloxy)octane, Synthases, Intramolecular, Cyclase, (1h39:a,, Squalene--hopene, Allyl-{6-[3-(4-bromo-phenyl)-1-methyl-1h-, Catalytic, Alpha/alpha, Prenyltransferases, D1h39b1, Transferase, Lyase, Terpene, 1h39b2, Alpha, Acidocaldarius, Metabolism, 1h39a2, 1h39a1, Cyclases/protein, 1h39c1, Biosynthesis, Lyase, 1h39c2, Cyclase, Alpha, Hopanoid, D1h39b2, Terpenoid, Mainly, Indazol-6-yl]oxy}hexyl)-n-methylamine, Alicyclobacillus, Activity, D1h39c1, Barrel, D1h39c2, D1h39a2, D1h39a1, Squalene-hopene, Linear scaling, Quantum mechanics, Quantitative structure/activity relationship, Receptor are scored, Hierarchical filter, Genetic algorithm for protein-ligand docking, 3d-qsar technique, Qm/mm, Structure-based rational drug design, Knowledge based, Rule-based expert system predictions of drug candidates, Discovery informatics, Solutions for computational chemists, Computational chemistry software, High-throuput virtual screening, High throughput discovery, Ligand receptor based docking, Framework consisting of a network of atoms with interconnecting bonds ligand-receptor binding free energies, Analyser, Calculator, Estimator, Molecular analysis, 3d molecular model building software, Predictions computational methods van der waals, Web based, Molecular simulations, Computational out-sourcing, Molecular design, Contract research services, Hit generation, Three dimensional, Htos, Lead discovery, Lead generation, Drug discovery tool, Drug discovery platform, Novel drug candidates, Peptide, Structure based drug design, Research, De-novo, Force fields, Pipeline, Dft, Hartree-fock, Proprietary computational technology, Quantum methods, Cutting-edge technology, Build new leads, Proprietary tools for structure based drug design,
