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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: 1O2O

Title: Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

Functional Class: Hydrolase

Primary citation: Katz, B.A.,Elrod, K.,Verner, E.,Mackman, R.L.,Luong, C.,Shrader, W.D.,Sendzik, M.,Spencer, J.R.,Sprengeler, P.A.,Kolesnikov, A.,Tai, V.W.-F.,Hui, H.C.,Breitenbucher, J.G.,Allen, D.,Janc, J.W. Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors J.Mol.Biol. v329 pp.93-120, 2003

Abstract Title: Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors.

Keywords: Bonding, Hydrogen-ion, 1o2oa2, Electrostatics, Binding, Sites, Inhibitors, Calcium, Activator, Proteolysis, (1o2o:a), Drug, Serine, Trypsin(ogen), Molecular, Endopeptidase, 1o2oa1, Relationship, Models, Conformation, Proteases, Eukaryotic, 2-{5-[amino(iminio)methyl]-6-fluoro-1h-benzimidazol-, Thrombin, (bos, Subunit, Beta-trypsin, Serine, Animals, Structure-activity, Humans, Activity, Kinetics, 2-yl}-6-isobutoxybenzenolate, Sulfate, Beta, Barrel, Taurus, Serine-type, Trypsin, Trypsin-like, Concentration, D1o2oa_, Urinary, Beta, Benzimidazoles, Thrombin,, Proteinase, Mainly, Bovine, Design, Plasminogen, Taurus), Cattle, Proteins, Protein, Crystallography, Hydrogen, X-ray, Linear scaling, Quantum mechanics, Quantitative structure/activity relationship, Receptor are scored, Hierarchical filter, Genetic algorithm for protein-ligand docking, 3d-qsar technique, Qm/mm, Structure-based rational drug design, Knowledge based, Rule-based expert system predictions of drug candidates, Discovery informatics, Solutions for computational chemists, Computational chemistry software, High-throuput virtual screening, High throughput discovery, Ligand receptor based docking, Framework consisting of a network of atoms with interconnecting bonds ligand-receptor binding free energies, Analyser, Calculator, Estimator, Molecular analysis, 3d molecular model building software, Predictions computational methods van der waals, Web based, Molecular simulations, Computational out-sourcing, Molecular design, Contract research services, Hit generation, Three dimensional, Htos, Lead discovery, Lead generation, Drug discovery tool, Drug discovery platform, Novel drug candidates, Peptide, Structure based drug design, Research, De-novo, Force fields, Pipeline, Dft, Hartree-fock, Proprietary computational technology, Quantum methods, Cutting-edge technology, Build new leads, Proprietary tools for structure based drug design,