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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: STRUCTURE OF E. COLI DUTPASE AT 1.45 A |
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Functional Class: Hydrolase Primary citation: Gonzalez, A.,Larsson, G.,Persson, R.,Cedergren-Zeppezauer, E. Atomic resolution structure of Escherichia coli dUTPase determined ab initio Acta Crystallogr., Sect.D v57 pp.767-774, 2001 |
Abstract Title: Atomic resolution structure of Escherichia coli dUTPase determined ab initio.
Keywords: Mercury, D1eu5a_, Proteins, Support, Sites, Results, Chain, Glycerol, Coli, Nucleotidohydrolase, Molecular, Hydrolase, Sandwich, (1eu5:a), Dutpase-like, Models, Conformation, Nucleotidohydrolase;, Beta, 5'-triphosphate, Crystallization, Metabolism, Hydrolase, Deoxyuridine, 1eu5a0, Distorted, Solvents, 5'-triphosphate, Quality, Non-u.s., Research, (dutpase), Control, Deoxyuridine, Pyrophosphatases, Reproducibility, Dutp, Binding, Beta, Escherichia, Beta-clip, Activity, Nucleotidohydrolase, Mainly, Protein, Gov't, Bacteria, 5'-triphosphate, 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, ,
