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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 IC50 (Kd, Ki, pKd) value calctulation, IC50 Prediction, molecular docking software, new inhibitor, docked ligand, molecular interaction analysis techniques, molecular simulation, Software for protein - ligand IC50 values prediction, receptor based protein ligand flexible docking, computational protein binding assay -Prediction of inhibition- IC50 predictor-activity research

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: 1ENR

Title: CO-CRYSTALS OF DEMETALLIZED CONCANAVALIN A WITH ZINC AND CALCIUM HAVING A ZINC ION BOUND IN THE S1 SITE AND A CALCIUM ION BOUND IN THE S2 SITE

Functional Class: Plant Lectin (agglutinin)

Primary citation: Bouckaert, J.,Poortmans, F.,Wyns, L.,Loris, R. Sequential structural changes upon zinc and calcium binding to metal-free concanavalin A. J.Biol.Chem. v271 pp.16144-16150, 1996

Abstract Title: Sequential structural changes upon zinc and calcium binding to metal-free concanavalin A.

Keywords: (canavalia, D1enr__, Agglutinin, Mainly, Support, (1enr:_), Sites, Research, Calcium, Zinc, Molecular, Sandwich, Acid, Models, Ensiformis), Concanavalin, Beta, Jack, Structure, Secondary, Apoproteins, Ensiformis, Canavalia, Jelly, A-like, Calcium, Bean, Sequence, Non-u.s., Lectins/glucanases, 1enr00, Crystallography, Legume, Lectins, Binding, Beta, Concanavalin, Zinc, Proteins, Protein, Gov't, Rolls, X-ray, Amino, 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, ,


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