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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: SPERMIDINE/PUTRESCINE-BINDING PROTEIN COMPLEXED WITH SPERMIDINE (MONOMER FORM) |
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Functional Class: Binding Protein Primary citation: Sugiyama, S.,Vassylyev, D.G.,Matsushima, M.,Kashiwagi, K.,Igarashi, K.,Morikawa, K. Crystal structure of PotD, the primary receptor of the polyamine transport system in Escherichia coli. J.Biol.Chem. v271 pp.9519-9525, 1996 |
Keywords: Domain, Protein;, Spermidine/putrescine-binding, (a/b), Binding, 3-layer(aba), Spermidine, Spermidine/putrescine-binding, Coli, Protein, Protein-like, (1pot:_), Sandwich, Beta, Alpha, Protein, Potd, Escherichia, D1pot__, Beta, Phosphate, D-maltodextrin-binding, Proteins, 1pot01, 1pot02, Periplasmic, 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,
