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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: 1PY5

Title: Crystal Structure of TGF-beta receptor I kinase with inhibitor

Functional Class: Transferase

Primary citation: Sawyer, J.S.,Beight, D.W.,Britt, K.S.,Anderson, B.D.,Campbell, R.M.,Goodson, T.,Herron, D.K.,Li, H.Y.,McMillen, W.T.,Mort, N.,Parsons, S.,Smith, E.C.,Wagner, J.R.,Yan, L.,Zhang, F.,Yingling, J.M. Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain. Bioorg.Med.Chem.Lett. v14 pp.3581-3584, 2004

Abstract Title: Synthesis and activity of new aryl- and heteroaryl-substituted 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole inhibitors of the transforming growth factor-beta type I receptor kinase domain.

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