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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: THE MOLECULAR MECHANISM OF ENANTIORECOGNITION BY ESTERASES |
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Functional Class: Hydrolase (serine Esterase) Primary citation: Derewenda, Z.S.,Wei, Y. The Molecular Mechanism of Enantiorecognition by Esterases To be Published |
Keywords: 3-layer(aba), (a/b), Scabies, Fold, Rossmann, Acid, Esterase, Streptomyces, Sandwich, 1esd00, Beta, Hydrolase, Alpha, Methylphosphinic, Hydrolase, D1esd__, Sgnh, Beta, (1esd:_), Proteins, Esterase, Flavodoxin-like, Machinery, Predictive powers, Simulation, Accuracy, Dissociation constant ligand docking, Optimize ligand alignments in torsional space, Performance, Kd, Relative selectivity associated, Confirmed, Yielded, 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, Pharmacological studies, Multigrid methods, Local optimization, Identification of low energy, Temperature, Nmol, Entropy contribution, Deactivate, Linear scaling, Quantum mechanics, Quantitative structure/activity relationship, Receptor are scored, Hierarchical filter, Genetic algorithm for protein-ligand docking,
