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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: CROSS-LINKED LYSOZYME CRYSTAL IN NEAT WATER |
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Functional Class: Hydrolase Primary citation: Wang, Z.,Zhu, G.,Huang, Q.,Qian, M.,Shao, M.,Jia, Y.,Tang, Y. X-ray studies on cross-linked lysozyme crystals in acetonitrile-water mixture. Biochim.Biophys.Acta v1384 pp.335-344, 1998 |
Abstract Title: X-ray studies on cross-linked lysozyme crystals in acetonitrile-water mixture.
Keywords: Proteins, Support, Acetonitriles, Research, Molecular, Hydrolase, (gallus, Orthogonal, Models, Lysozyme, Conformation, Bundle, Muramidase, Gallus, Alpha, C-type, Lysozyme, Lysozyme-like, Beta, Gallus, Non-u.s., Reagents, Protein, Gallus), Crystallography, Cross-linking, Mainly, Lysozyme, 1lyo00, D1lyo__, Chicken, (1lyo:_), Gov't, (a+b), 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, ,
