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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 SecB from Escherichia coli |
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Functional Class: Chaperone Primary citation: Dekker, C.,de Kruijff, B.,Gros, P. Crystal structure of SecB from Escherichia coli J.Struct.Biol. v144 pp.313-319, 2003 |
Abstract Title: Crystal structure of SecB from Escherichia coli.
Keywords: Protein-export, Proteins, Support, Research, Secb, Coli, Protein, Molecular, Roll, Dimerization, (1qyn:a,, Models, (a+b), Beta, D1qync_, Conformation, 1qync0, Alpha, D1qyna_, Escherichia, Structure, Secondary, D1qynd_, D1qynb_, Proteins, Transport, Chaperone, Beta, Electrons, Non-u.s., Bacterial, 1qynd0, Protein-export, Secb, 1qynb0, Binding, 1qyna0, Chaperones, Protein, Crystallography, Gov't, Bacteria, X-ray, 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,
