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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: 1EKK

Title: CRYSTAL STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE IN THE R3 FORM WITH HYDROXYETHYLTHIAZOLE

Functional Class: Transferase

Primary citation: Campobasso, N.,Mathews, I.I.,Begley, T.P.,Ealick, S.E. Crystal structure of 4-methyl-5-beta-hydroxyethylthiazole kinase from Bacillus subtilis at 1.5 A resolution. Biochemistry v39 pp.7868-7877, 2000

Abstract Title: Crystal structure of 4-methyl-5-beta-hydroxyethylthiazole kinase from Bacillus subtilis at 1.5 A resolution.

Keywords: 1ekkb0, Homology, 3-layer(aba), Group, (a/b), D1ekka_, Hydroxyethylthiazole, Support, Thiamin, Conformation, Transferase, Phosphotransferases, Site-directed, Beta, Acceptor), Molecular, (alcohol, Sandwich, Bacillus, Models, Udp-n-acetylmuramoyl-l-alanine:d-glutamate, Kinase, Thiazoles, Beta, Base, 2-(4-methyl-thiazol-5-yl)-ethanol, Alpha, (thz, Data, Kinases, Subtilis, Primers, 1ekka0, Mutagenesis, Hydroxyethylthiazole, U.s., Ligase, Ribokinase-like, Cysteine-s-dioxide, Biosynthesis, Crystallography, Dioxide, Non-u.s., Research, D1ekkb_, Kinase, Sequence, Thiamin, Kinase,, Proteins, Hydroxyethylthiazole, Bacteria, Thik), P.h.s., Activity, Sulfur, Protein, Acid, Gov't, (1ekk:a,, X-ray, Amino, 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,