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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: 1KQJ

Title: Crystal Structure of a Mutant of MutY Catalytic Domain

Functional Class: Hydrolase

Primary citation: Messick, T.E.,Chmiel, N.H.,Golinelli, M.P.,Langer, M.R.,Joshua-Tor, L.,David, S.S. Noncysteinyl coordination to the [4Fe-4S]2+ cluster of the DNA repair adenine glycosylase MutY introduced via site-directed mutagenesis. Structural characterization of an unusual histidinyl-coordinated cluster. Biochemistry v41 pp.3931-3942, 2002

Abstract Title: Noncysteinyl coordination to the [4Fe-4S]2+ cluster of the DNA repair adenine glycosylase MutY introduced via site-directed mutagenesis. Structural characterization of an unusual histidinyl-coordinated cluster.

Keywords: Catalytic, Research, Coli, Molecular, Base, N-glycosyl, Helix-hairpin-helix, Histidine, Glycosylase, Iii,, Non-u.s., Muty, Iron-sulfur, (1kqj:a), Proteins, Cluster, Activity, Protein, Hydrolases, Domain, Terminal), Iron/sulfur, 1kqja1, 1kqja2, Dna-glycosylase, Escherichia, Iii;, Primers, Mutagenesis, U.s., Proteins, Endonuclease, Gov't, Amino, Repair, Adenine, Support, Sulfate, Site-directed, Hydrolase, Models, Glycosylase, Intracellular, Conformation, Bundle, D1kqja_, Glycosylases, Propane-1,2,3-triol, Kinetics, A/g-specific, N-glycosylase, Repair, Data, Mainly, Iron, Homology, Endonuclease, Binding, Orthogonal, Mismatch, Non-p.h.s., Alpha, Alpha, Sequence, Enzymes, Base-excision, P.h.s., Acid, Bacteria, Calculation of the ki, Competitive and noncompetitive inhibitors, Designing a ligand, Potential drug candidate, Interact specifically, Selected molecular target, Predict, In-vitro, Estimation, Determinate, Simulator, Lab, Bound small molecules, Facilitate, Modeling, Molecular modelling camm, Determination, Perform, Assisted, Computer assisted aided rational drug design, Structure based prediction, Estimate, Binds 3d models, Coordinates, Measure, In-silico, Mechanisms, Advances, Inhibits, Inhibited, Bio, Biochem, Computational, Altered, Predicted values, Properties calculated, Appropriate, Scope, Set, Computing, Blocking, Docked, Virtual screening, Inhibiting, Native, Natural, Computational drug discovery technology, Automated, Limit, Automatic,