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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 Escherichia coli gene product Yecd at 1.3 A resolution |
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Functional Class: Structural Genomics Unknown Function Primary citation: Suhre, K.,Claverie, J.-M.,Abergel, C. Crystal structure of escherichia coli gene product Yecd at 1.3 A resolution To be published |
Keywords: Family, Hypothetical, Coli, D1j2ra_, Yecd, Hydrolases, D1j2rd_, (a/b), (1j2r:a,, Isochorismatase-like, Alpha, Yecd, 2-methyl-2,4-pentanediol, Isochorismatase, Beta, D1j2rc_, D1j2rb_, Proteins, Escherichia, Bacteria, Protein, 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,
