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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: Structure of C5a peptidase- a key virulence factor from Streptococcus |
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Functional Class: Hydrolase Primary citation: Brown, C.K.,Gu, Z.Y.,Cleary, P.P.,Matsuka, Y.,Olmstead, S.,Ohlendorf, D.H.,Earhart, C.A. Structure of C5a peptidase-a key virulence factor from Streptococcus To be Published |
Keywords: Citric, Calcium, Acid, Acetate, Peptidase, (1xf1:a,, Streptococcus, Pyogenes, Selenomethionine, Bacteria, 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,
