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: 1RX3

Title: DIHYDROFOLATE REDUCTASE (E.C.1.5.1.3) COMPLEXED WITH METHOTREXATE AND NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE (REDUCED FORM)

Functional Class: Oxidoreductase

Primary citation: Sawaya, M.R.,Kraut, J. Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence. Biochemistry v36 pp.586-603, 1997

Abstract Title: Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence.

Keywords: 3-layer(aba), (a/b), Proteins, Support, Manganese, Coli, Nadp, Reductases, Molecular, Reductase,, Sandwich, Models, Beta-mercaptoethanol, Conformation, Beta, Alpha, Nicotinamide-adenine-dinucleotide, Subunit, Type, Escherichia, Dihydrofolate, Reductase,, Tetrahydrofolates, (1rx3:_), U.s., Beta, Phosphate, Dihydrofolate, Methotrexate, Research, (ii), Reductase, Tetrahydrofolate, Prokaryotic, D1rx3__, 1rx300, P.h.s., Protein, Crystallography, Gov't, X-ray, Dehydrogenase, Designing a ligand - a potential drug candidate, Interact specifically, Selected molecular target, Predict, In-vitro, Estimation, Determinate, Simulator, Lab, Bound, Small molecules faciliate, 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,