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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: 1LXC

Title: Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Acrylamide Inhibitor

Functional Class: Oxidoreductase

Primary citation: Miller, W.H.,Seefeld, M.A.,Newlander, K.A.,Uzinskas, I.N.,Burgess, W.J.,Heerding, D.A.,Yuan, C.C.,Head, M.S.,Payne, D.J.,Rittenhouse, S.F.,Moore, T.D.,Pearson, S.C.,Berry, V.,DeWolf Jr., W.E.,Keller, P.M.,Polizzi, B.J.,Qiu, X.,Janson, C.A.,Huffman, W.F. Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI). J.Med.Chem. v45 pp.3246-3256, 2002

Abstract Title: Discovery of aminopyridine-based inhibitors of bacterial enoyl-ACP reductase (FabI).

Keywords: 3-layer(aba), D1lxca_, Inhibitory, 1h-indol-2-yl)methyl]acrylamide, Acrylamides, Inhibitors, Nad(p)-binding, Fold, Complex, Rossmann, Coli, Factual, Rossmann-like, Rossmann-fold, Reductase, Molecular, Tests, Sandwich, Fatty, Relationship, Staphylococcus, Models, 1lxca0, Haemophilus, Enoyl-acp, Beta, Non-p.h.s., Alpha, Nicotinamide-adenine-dinucleotide, Escherichia, Staphylococcal, Tyrosine-dependent, Animals, Structure-activity, D1lxcb_, Aminopyridines, 1lxcb0, Infections, U.s., Aureus, Synthetase, Microbial, Support, Beta, Databases, Oxidoreductases, Oxidoreductases, Research, (1lxc:a,, Enoyl-[acyl-carrier-protein], (a/b), Domain, Crystallography, Rats, Reductase, 3-(6-aminopyridin-3-yl)-n-methyl-n-[(1-methyl-, Sensitivity, Proteins, Enzyme, Influenzae, [nadh], Agents, Anti-bacterial, Domains, P.h.s., Concentration, Acid, Gov't, Bacteria, X-ray, Desriptors, Training set, In silico, Studies, Development, Assessment, Scoring function, Low-frequency normal modes, Degrees of freedom, Geometry refinement (optimization), Investigation, Computation of lowest-frequency modes of, Binding energy prediction, Conformational flexibility, Pharmacophore, Three-dimensional quantitative structure activity relationship methods, Conformational analysis, Profiling, ,