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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: NEUTRAL PROTEASE MUTANT E144S |
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Functional Class: Hydrolase (metalloproteinase) Primary citation: Litster, S.A.,Wetmore, D.R.,Roche, R.S.,Codding, P.W. E144S active-site mutant of the Bacillus cereus thermolysin-like neutral protease at 2.8 angstrom resolution. Acta Crystallogr D Biol Crystallogr v52 pp.543-550, 1996 |
Keywords: Domain, Mutant, Protease, Elastase;, Mainly, E144s, Zincin-like, Calcium, Cereus,, Zinc, Roll, Hydrolase, Catalytic, Bacillus, (a+b), Neutral, Bundle, Beta, Protease;, Alpha, Thermolysin-like, Protease, Neutral, (1esp:_), Domain, Beta, 1esp01, D1esp__, 1esp02, ("zincins"),, Protease, Strain, Orthogonal, Proteins, Metalloproteases, Cereus, Machinery, Predictive powers, Simulation, Accuracy, Dissociation, Constant, Ligand docking, Performance, Kd, Relative selectivity, Associated, Confirmed, Yielded, Van der waals, Nanomolar, Correlation, Known, Cadd, Experimental, Comparison, Binding constant, Protein-ligand complexes, Proof of concept, Average, Absolute, Error, Kj/mol, Relative error, Rmsd, Applications, Technology developers, Platform, Range, Outstanding, Pkd, Molar, Dissolution, Dissociation constant, Pk, Receptor, Ab-initio, First principals chemoinformatics, Sar and pharmacological studies, Multigrid methods, Local optimization, Identification of low energy, Temperature, Nmol, Entropy contribution, Discativate,
