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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

Quantum Receptor Based molecular modeling technology is applicable to any resolved 3D macromolecule structure. You can order our molecular docking and virtual screening services based on molecular structure indicated below or purchase Quantum software to do docking study and other research in-house:

PDB ID: 1ETT

Title: REFINED 2.3 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEXES FORMED WITH THE BENZAMIDINE AND ARGININE-BASED THROMBIN INHIBITORS NAPAP, 4-TAPAP AND MQPA: A STARTING POINT FOR IMPROVING ANTITHROMBOTICS

Functional Class: Hydrolase(serine Proteinase)

Primary citation: Brandstetter, H.,Turk, D.,Hoeffken, H.W.,Grosse, D.,Sturzebecher, J.,Martin, P.D.,Edwards, B.F.,Bode, W. Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics. J.Mol.Biol. v226 pp.1085-1099, 1992

Abstract Title: Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics.

Keywords: Amidines, Research, Molecular, Proteases, Piperidine, Epsilon-thrombin;, Epsilon-thrombin, Eukaryotic, Epsilon-thrombin,, Ligands, Secondary, Serine-type, Non-u.s., Barrel, Data, Binding, Coagulation, (bos, Activity, (1ett:h), Protein, D1ett.1, Proteins, Dipeptides, P-sulfinotoluene, Trypsin-like, Structures, Piperidines, Relationship, Thrombin, Fibrinolytic, Agents, Acids, Structure-activity, Irregular, Study, P-amidinophenyl-3-alanine, Chain, Hydrogen, Amino, Synthetic, Thrombin, Support, Proteolysis, Models, Conformation, Construct, Beta, 1ettl0, Animals, (1ett:l), Antithrombins, Pipecolic, Thrombin,, Mainly, Calcium, Taurus), Comparative, Crystallography, Binding, Sites, Endopeptidase, Bonding, Subunit, Serine, 1etth1, 1etth2, Benzamidines, Beta, Blood, Sequence, Gov't, Cattle, Acid, 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,