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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 Dipeptidyl peptidase IV |
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Functional Class: Hydrolase Primary citation: Hiramatsu, H.,Kyono, K.,Higashiyama, Y.,Fukushima, C.,Shima, H.,Sugiyama, S.,Inaka, K.,Yamamoto, A.,Shimizu, R. The structure and function of human dipeptidyl peptidase IV, possessing a unique eight-bladed beta-propeller fold BIOCHEM.BIOPHYS.RES.COMM. v302 pp.849-854, 2003 |
Keywords: Domain, (a/b), N-acetyl-d-glucosamine, Proteins, 3-layer(aba), 1j2ea2, 8-bladed, Proteolysis, (homo, Hydrolase, Sandwich, Dipeptidyl-peptidase, D1j2ea2, D1j2ea1, Beta, Sapiens), Membrane, Alpha, Prolyl, Sapiens, Dipeptidyl, N-terminal, Oligopeptidase, Beta, Alpha/beta-hydrolases, Serine-type, Iv/cd26,, (1j2e:a,, Peptidase, D1j2eb2, D1j2eb1, Fold, 1j2eb2, C-terminal, Beta-propeller, Homo, Human, Activity, Rossmann, 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, ,
