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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: 1SDN

Title: CRYSTAL STRUCTURE OF A DEACYLATION-DEFECTIVE MUTANT OF PENICILLIN-BINDING PROTEIN 5 MODIFIED BY MERCURY

Functional Class: Hydrolase

Primary citation: Nicola, G.,Nicholas, R.A.,Davies, C. Deacylation-Defectiveness in E. Coli Pbp 5 by Alkylation of Cys-115 Causes a Large Shift in the Sxn Motif To be Published

Keywords: Mercury, (ii), Penicillin-binding, Bacteria, (1sdn:a), Coli, Escherichia, Protein, 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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