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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: 1EPP

Title: ANALYSES OF LIGAND BINDING IN FIVE ENDOTHIAPEPSIN CRYSTAL COMPLEXES AND THEIR USE IN THE DESIGN AND EVALUATION OF NOVEL RENIN INHIBITORS

Functional Class: Hydrolase(acid Proteinase)

Primary citation: Lunney, E.A.,Hamilton, H.W.,Hodges, J.C.,Kaltenbronn, J.S.,Repine, J.T.,Badasso, M.,Cooper, J.B.,Dealwis, C.,Wallace, B.A.,Lowther, W.T.,et al. Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors. J.Med.Chem. v36 pp.3809-3820, 1993

Abstract Title: Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors.

Keywords: Synthetic, Domain, Group, Mainly, N-methylthioformamide, Sulfate, Amino, Endothiapepsin, Crystallization, Proteolysis, Molecular, Proteases, Chestnut, Cathepsin, Endopeptidase, Endopeptidases, Models, Endothiapepsin, Construct, Renin, Water, D1eppe_, Pepsin-like, (1epp:e), Parasitica), Blight, Subunit, Data, (endothia, Structure, Structure-activity, Beta, Bonding, Fungus, Pepsin, Simulation, Barrel, Aspartic-type, Statine, Dimethylaminosulfonyl, Acid, Relationship, 2-methylbutylamine, Sequence, Computer, Proteins, Beta, 1eppe2, 1eppe1, Activity, Crystallography, Hydrogen, Proteases, X-ray, Aspartic, 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,