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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: 1NCE

Title: Crystal structure of a ternary complex of E. coli thymidylate synthase D169C with dUMP and the antifolate CB3717

Functional Class: Biosynthetic Protein

Primary citation: Birdsall, D.L.,Finer-Moore, J.,Stroud, R.M. The only active mutant of thymidylate synthase D169, a residue far from the site of methyl transfer, demonstrates the exquisite nature of enzyme specificity. Protein Eng. v16 pp.229-240, 2003

Abstract Title: The only active mutant of thymidylate synthase D169, a residue far from the site of methyl transfer, demonstrates the exquisite nature of enzyme specificity.

Keywords: 1nceb0, Chain, Nucleotides, (1nce:a,, (a+b), Research, Enzyme, Beta, Mutation, Coli, D1ncea_, Synthase;, 2'-deoxyuridine, Dimerization, Acid, D1nceb_, 1ncea0, 10-propargyl-5,8-dideazafolic, N-carboxymethionine, Conformation, Synthase,, Beta, Synthase/dcmp, Thymidylate, 2-layer, Alpha, Support, O157:h7, U.s., Coli,, Sandwich, Thymidylate, Synthase, Escherichia, Deoxyuracil, Biosynthesis, Chain, 5'-monophosphate, Hydroxymethylase, Proteins, Synthase, Stability, Escherichia, Activity, P.h.s., Protein, Dtmp, Gov't, Bacteria, Desriptors, Training set, In silico, Studies, Development, Assessment, Scoring function, Low-frequency normal modes, Degrees of freedom, Geometry refinement (optimization), Investigation, Computation of lowest-frequency modes of, Binding energy prediction, Conformational flexibility, Pharmacophore, Three-dimensional quantitative structure activity relationship methods, Conformational analysis, Profiling, ,