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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: 1Q2E

Title: CELLOBIOHYDROLASE CEL7A WITH LOOP DELETION 245-252 AND BOUND NON-HYDROLYSABLE CELLOTETRAOSE

Functional Class: Hydrolase

Primary citation: von Ossowski, I.,Stahlberg, J.,Koivula, A.,Piens, K.,Becker, D.,Boer, H.,Harle, R.,Harris, M.,Divne, C.,Mahdi, S.,Zhao, Y.,Driguez, H.,Claeyssens, M.,Sinnott, M.L.,Teeri, T.T. Engineering the exo-loop of Trichoderma reesei cellobiohydrolase, Cel7A. A comparison with Phanerochaete chrysosporium Cel7D J.Mol.Biol. v333 pp.817-829, 2003

Abstract Title: Engineering the exo-loop of Trichoderma reesei cellobiohydrolase, Cel7A. A comparison with Phanerochaete chrysosporium Cel7D.

Keywords: O1-methyl-glucose, Research, Molecular, Sandwich, Catalytic, Glycosyl, (1q2e:null), Non-u.s., D1q2eb_, Trichoderma, Binding, Protein, Proteins, (1q2e:a,, Compounds, Secondary, Cellulose, 1q2eb0, Exocellobiohydrolase, Core, (2-mer), Study, Sugar, Glucose, Hydrolyzing, Chain, (cellulase,, 1q2ea0, Stability, Cbh1), Gov't, Concanavalin, Alignment, Amino, Synthetic, Family, Support, Mutation, Activity,, Acid, Models, Construct, 4-beta-cellobiosidase, Fungus, Beta, Reesei,, Phanerochaete, O-glycosyl, Data, Mainly, Metabolism, Engineering, 1,4-beta-d-glucan, Distorted, Comparative, Crystallography, Tertiary, N-acetyl-d-glucosamine, Sites, Hydrolase, Carbohydrate, Calcium, Enzyme, D1q2ea_, Subunit, Structure, Reesei, A-like, Denaturation, Beta, Cellobiohydrolase, Pyroglutamic, Lectins/glucanases, Sequence, Cel7a, 4-deoxy-4-thio-beta-d-glucopyranose, X-ray, Endoglucanase, Acid, 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, ,