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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: 1EFY

Title: CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR

Functional Class: Transferase

Primary citation: White, A.W.,Almassy, R.,Calvert, A.H.,Curtin, N.J.,Griffin, R.J.,Hostomsky, Z.,Maegley, K.,Newell, D.R.,Srinivasan, S.,Golding, B.T. Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase. J.Med.Chem. v43 pp.4084-4097, 2000

Abstract Title: Resistance-modifying agents. 9. Synthesis and biological properties of benzimidazole inhibitors of the DNA repair enzyme poly(ADP-ribose) polymerase.

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