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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: 1ES0

Title: CRYSTAL STRUCTURE OF THE MURINE CLASS II ALLELE I-A(G7) COMPLEXED WITH THE GLUTAMIC ACID DECARBOXYLASE (GAD65) PEPTIDE 207-220

Functional Class: Immune System

Primary citation: Corper, A.L.,Stratmann, T.,Apostolopoulos, V.,Scott, C.A.,Garcia, K.C.,Kang, A.S.,Wilson, I.A.,Teyton, L. A structural framework for deciphering the link between I-Ag7 and autoimmune diabetes. Science v288 pp.505-511, 2000

Abstract Title: A structural framework for deciphering the link between I-Ag7 and autoimmune diabetes.

Keywords: Research, Motifs, Molecular, Roll, Sandwich, Group, Immunoglobulins, Secondary, Immunoglobulin, Alpha, Non-u.s., Antigen, Proteins, Protein, Mouse, Domain, D1es0b2, Binding, D1es0b1, Type, I-a(g7), Domain-, Antigens, Membrane, Mice, Class, Musculus, Immunoglobulin-like, U.s., Proteins, (antibody, Histocompatibility, N-terminal, Chain,, Chain, Antigen,, (1es0:a), Homo, Domains, Gov't, X-ray, Amino, (mus, Support, Glutamic, Receptors, Acid, Peptide, Models, Antigen, (a+b), Conformation, Beta, T-cell, Recombinant, Data, Musculus),, Diabetes, Animals, Decarboxylase, Like), Chain;, Inbred, Sapiens+mus, Sequence, Mainly, Library, Alleles, Crystallography, Glutamate, Aspartic, Constant, Mellitus, Human+mouse, Genes, 1es0a2, Decarboxylase+h-2, 1es0a1, Immune, Bonding, (1es0:b), Beta-sandwich, Class, Structure, D1es0a2, D1es0a1, Beta, Alpha, Response, Antigen-recognition, Drosophila, Hydrogen, Humans, C-terminal, Melanogaster, Histocompatibility, P.h.s., Acid, 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,