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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: Thermolysin complexed with Z-D-Alanine (benzyloxycarbonyl-D-Alanine) |
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Functional Class: Hydrolase Primary citation: Senda, M.,Senda, T.,Kidokoro, S. Crystal structure analyses of thermolysin in complex with its inhibitors. To be Published |
Keywords: Domain, Domain, Zinc, Elastase;, Mainly, Binding, Zincin-like, Calcium, Zinc, Ester, Proteolysis, Acid, D1ktoa_, Hydrolase, Metallopeptidase, Catalytic, Bacillus, (a+b), Neutral, Bundle, Roll, Beta, Protease;, D-alanine, (1kto:a), Alpha, Extracellular, Thermolysin-like, Activity, Thermoproteolyticus, Beta, Benzyl, ("zincins"),, 1ktoa2, Protease, 1ktoa1, Orthogonal, Proteins, Bacteria, Formic, Metalloproteases, Metalloendopeptidase, Region, Thermolysin, Computational algorithms, Drug development, Linux cluster as a c++ program, Parameters of intermolecular interactions, New small-molecule drug candidates, Hydrophobic interactions, Entropic free energy contribution, "large" molecules, Minimum binding energy, The ligand structure, The coordinates of the active site of the protein, Output data, Coordinates of the docked ligand, Minimum value of the binding free energy, Coordinates, Computer aided drug design, Insilico, Measuring, Inhibition, Constant, Tool, Affinity estimation, Binding prediction, Ic50 value determenation, Measurement, Modelling, Cadd, Camm, Ki, Free binding energy, Research, Discover inhibitor, Agonist, Calculated, Concentration of an inhibitor, Pkd, Values assessment, Post-qsar technology, It prediction of inhibitory drug interactions, Ki, Ki, Antagonist novel ligand, Binding constant, Competitive inhibition, Affinity, Agonists, Antagonists, Flexible docking, Activators, Calculation of the ki for competitive and noncompetitive inhibitors,
