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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: 1KT5

Title: Crystal structure of bovine holo-RBP at pH 4.0

Functional Class: Transport Protein

Primary citation: Calderone, V.,Berni, R.,Zanotti, G. High-resolution Structures of Retinol-binding Protein in Complex with Retinol: pH-induced Protein Structural Changes in the Crystal State J.Mol.Biol. v329 pp.841-850, 2003

Abstract Title: High-resolution structures of retinol-binding protein in complex with retinol: pH-induced protein structural changes in the crystal state.

Keywords: Hydrogen-ion, Retinol, Cattle, Mainly, Support, Binding, Sites, Research, 1kt5a0, Retinol-binding, Proteins, Animals, Protein, Protein-like, Plasma, Transport, Molecular, Retinol-binding, Models, Binding, Conformation, Lipocalin, Beta, Crystallization, Protein, Histidine, Retinol, Folding, Lipocalins, Retinoid, Taurus, Vitamin, Beta, (1kt5:a), Non-u.s., Transporter, Barrel, Concentration, D1kt5a_, Ligand, Binding, Bovine, (bos, Taurus), Activity, Proteins, Protein, Crystallography, Gov't, X-ray, Computer application tool, The accurate calculation of binding free energy, In-house, Tools for the docking, Screening, And lead optimization procedures, Protein-ligand complex, Computational algorithms, Drug development, Linux cluster as a c++ program, Parameters of intermolecular interactions, New small-molecule drug candidates, Hydrophobic interactions, Entropic free energy contribution, "large" molecules, Minimum binding energy, The ligand structure, Intermolecular forces, And the coordinates of the active site of the protein. the output data given are the coordinates of the docked ligand and the minimum value of the binding free energy, Coordinates, Random screening of compound collections, Smart screening, Scoring method virtual in silico screening, Inhibition constant, Assay, Array, Ic50, Free binding energy, Complex, Measured pkd values, Value pki, Optimization, Hit identification, Optimisation, Calculations, Modelling, Molecular computational model, Discovery, Normal mode analysis, De novo drug design, Computer aided drug discovery, Experiments, Modeling interactions, Biological activity, Bioactivity, Measurement, Estimation, Prediction, Disease target, Qsar,