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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: CRYSTALLOGRAPHIC STRUCTURES OF RIBONUCLEASE S VARIANTS WITH NONPOLAR SUBSTITUTION AT POSITION 13: PACKING AND CAVITIES |
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Functional Class: Hydrolase(phosphoric Diester Rna) Primary citation: Varadarajan, R.,Richards, F.M. Crystallographic structures of ribonuclease S variants with nonpolar substitution at position 13: packing and cavities. Biochemistry v31 pp.12315-12327, 1992 |
Abstract Title: Crystallographic structures of ribonuclease S variants with nonpolar substitution at position 13: packing and cavities.
Keywords: Synthetic, Group, Sulfate, Thermodynamics, Ribonuclease, P-30, Molecular, 1rbi00, Roll, Models, (a+b), Conformation, Construct, Water, Beta, Alpha, Amino, Animals, D1rbi__, Diffraction, A-like, Taurus, (s-protein), Ribonuclease, (1rbi:null), Rnase, Ribonucleases, Proteins, Beta, Ribonuclease, (bos, Taurus), Cattle, (also, Protein, Pancreas, 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, ,
