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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: CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR, NMR |
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Functional Class: Cyanobacterial Toxin Primary citation: Bagu, J.R.,Sonnichsen, F.D.,Williams, D.,Andersen, R.J.,Sykes, B.D.,Holmes, C.F. Comparison of the solution structures of microcystin-LR and motuporin. Nat.Struct.Biol. v2 pp.114-116, 1995 |
Abstract Title: Comparison of the solution structures of microcystin-LR and motuporin.
Keywords: Known, Phosphatase, Molecular, Models, Phosphoprotein, (1evc:_), Data, Structure, Cyclic, Study, Peptides, Spectroscopy, Resonance, Motuporin, Sequence, Producing, Magnetic, Binding, Solutions, Comparative, Protein, Acid, Organism, Tertiary, Amino, 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,
