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: 1EJU

Title: CRYSTAL STRUCTURE OF THE H320N VARIANT OF KLEBSIELLA AEROGENES UREASE

Functional Class: Hydrolase

Primary citation: Pearson, M.A.,Park, I.S.,Schaller, R.A.,Michel, L.O.,Karplus, P.A.,Hausinger, R.P. Kinetic and structural characterization of urease active site variants. Biochemistry v39 pp.8575-8584, 2000

Abstract Title: Kinetic and structural characterization of urease active site variants.

Keywords: Metal-dependent, Catalytic, Research, Chemical, Nitrogen, Coli, Roll, Sandwich, Catalytic, Beta-clip, Base, Nz-carboxylic, Gamma-subunit, Histidine, Urea, Urease, Compound, Non-u.s., Barrel, (ii), Proteins, Activity, D1ejua_, Metallo-dependent, Klebsiella, Domain, Aerogenes, Subunit, Gamma, (genetics), Lysine, Acid, Water, Metallo-dependent, Escherichia, Primers, Nickel, Mutagenesis, Proteins, U.s., Urease,, Urease;, Domain, Urease,, Composite, Gov't, X-ray, (a/b), Support, Beta/alpha-barrel, (1eju:c), Site-directed, Hydrolases, Models, Beta-subunit, (a+b), Beta, 1ejuc2, 1ejuc1, Metabolism, D1ejub_, 2-layer, Kinetics, Urease, Beta, (1eju:b), Recombinant, Mainly, Alpha-subunit, Hydrolase, 1ejub0, Concentration, Crystallography, Aspartic, Hydrogen-ion, Binding, D1ejuc2, D1ejuc1, Nickel, (1eju:a), 1ejua0, Variation, Urease, Alpha-subunit, Non-p.h.s., Alpha, Subunit, Beta, Alpha, Sequence, P.h.s., Acid, Bacteria, Ribbon, 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,