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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: 1EJM

Title: CRYSTAL STRUCTURE OF THE BPTI ALA16LEU MUTANT IN COMPLEX WITH BOVINE TRYPSIN

Functional Class: Hydrolase/inhibitor

Primary citation: Grzesiak, A.,Helland, R.,Smalas, A.O.,Krowarsch, D.,Dadlez, M.,Otlewski, J. Substitutions at the P(1) position in BPTI strongly affect the association energy with serine proteinases. J.Mol.Biol. v301 pp.205-217, 2000

Abstract Title: Substitutions at the P(1) position in BPTI strongly affect the association energy with serine proteinases.

Keywords: Inhibitors, Molecular, Proteases, Serine, D1ejmf_, Trypsin-like, Eukaryotic, Substitution, Secondary, Pancreatic, Substrate, D1ejmb_, Serine-type, Non-u.s., Barrel, Bpti, Plasmin, Proteins, (bos, Activity, Protein, Bpti-like, Binding, Thermodynamics, D1ejmd_, Factor, Trypsin, Structures, D1ejmc_, Irregular, Endopeptidases, Inhibitors, Beta-trypsin, 1ejmf0, Calorimetry, (1ejm:b,, D1ejme_, Denaturation, Inhibitor, Scanning, Inhibitor, Research, 1ejmd0, Bovine, Inhibitor,, Specificity, 1ejme1, Trypsin, Gov't, X-ray, Amino, Temperature, Support, Sulfate, Chymotrypsin, Mutation, (1ejm:a,, Proteolysis, Circular, D1ejma_, Models, Conformation, Beta, Data, Animals, Small, Inhibitor, 1ejmc2, Pancreatic, 1ejmc1, Toxins, Thrombin,, Mainly, Taurus), Concentration, Crystallography, Hydrogen-ion, Kunitz-type, Sites, Dichroism, Trypsin(ogen), 1ejmb0, Endopeptidase, Bonding, Differential, Subunit, Serine, Acids, Taurus, Beta, Trypsin, 1ejme2, Aprotinin, Sequence, Hydrogen, Humans, 1ejma1, 1ejma2, Cattle, Acid, Proteinase, Machinery, Predictive powers, Simulation, Accuracy, Dissociation constant ligand docking, Optimize ligand alignments in torsional space, Performance, Kd, Relative selectivity associated, Confirmed, Yielded, Nanomolar, Correlation, Known, Cadd, Experimental, Comparison, Binding constant, Protein-ligand complexes, Proof of concept, Average, Absolute, Error, Kj/mol; relative error, Rmsd, Applications, Technology developers. platform, Range, Outstanding, Pkd, Molar, Dissolution, Dissociation constant, Pk receptor, Ab-initio first principals chemoinformatics, Sar, Pharmacological studies, Multigrid methods, Local optimization, Identification of low energy, Temperature, Nmol, Entropy contribution, Deactivate, Linear scaling, Quantum mechanics, Quantitative structure/activity relationship, Receptor are scored, Hierarchical filter, Genetic algorithm for protein-ligand docking,