You have accessed back-upped version of our site. Please reffer to new home page for a more up-to-date information.

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: 1EHN

Title: CRYSTAL STRUCTURE OF CHITINASE A MUTANT E315Q COMPLEXED WITH OCTA-N-ACETYLCHITOOCTAOSE (NAG)8.

Functional Class: Hydrolase

Primary citation: Papanikolau, Y.,Prag, G.,Tavlas, G.,Vorgias, C.E.,Oppenheim, A.B.,Petratos, K. High resolution structural analyses of mutant chitinase A complexes with substrates provide new insight into the mechanism of catalysis. Biochemistry v40 pp.11338-11343, 2001

Abstract Title: High resolution structural analyses of mutant chitinase A complexes with substrates provide new insight into the mechanism of catalysis.

Keywords: Synthetic, Isopropyl, Chitinase, Coli, Molecular, Roll, D1ehna1, D1ehna2, Catabolism, Catalytic, Immunoglobulins, Polymerase, Chitinase, Substitution, Reaction, Substrate, Chitin, Glycosidases, Beta-sandwich, Non-u.s., Barrel, Research, Sensitivity, Proteins, Activity, Protein, Domain, 1ehna1, 1ehna3, 1ehna2, Binding, Chitinase, Insertion, Catalysis, Type, Oligosaccharides, Compounds, Marcescens, Escherichia, Immunoglobulin-like, Mutagenesis, Thiogalactoside, Proteins, Sandwich, N-terminal, Hydrolyzing, Chain, Serratia, Carbohydrate, Specificity, Domains, Gov't, Sugar-utilizing, X-ray, Amino, (trans)glycosidases, (a/b), Support, Beta/alpha-barrel, Activity,, Site-directed, Hydrolase, Models, (a+b), Conformation, Construct, Beta, Recombinant, Metabolism, Hydrolase, Restriction, Kinetics, (1ehn:null), O-glycosyl, Software, Mainly, Octa-n-acetylchitooctaose, Cloning, Bacterial, Crystallography, (1ehn:a), N-acetyl-d-glucosamine, Sites, Carbohydrate, Mapping, Alpha, E-set, D1ehna3, Fkbp-like, (nag-8), Beta, Sequence, Enzymes, Acid, Bacteria, 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,