From owner-chemistry@ccl.net Thu Dec 13 12:39:01 2007 From: "Maxim Kholin maxim.kholin!A!q-pharm.com" To: CCL Subject: CCL: New Accurate hERG Inhibition Prediction Software and Services Message-Id: <-35843-071213114559-3695-bEMRMVi0SUDaVAfW5ryP2g++server.ccl.net> X-Original-From: "Maxim Kholin" Date: Thu, 13 Dec 2007 11:45:55 -0500 Sent to CCL by: "Maxim Kholin" [maxim.kholin|q-pharm.com] Dear Colleagues, We invite you to explore new hERG inhibition prediction software and services, which allow you to predict from a molecule structures of compounds their inhibition constants (IC50) for hERG channels. Features: - hERG inhibition prediction is made by docking on Quantum Pharmaceuticals proprietary flexible 3D structure of hERG - No training sets or QSAR methods applied - Docking is based on quantum and molecular physics - Average correlation has RMSD=1.18 pIC50 unit, and correlation coefficient = 0.82 - Output is pIC50 values (-logIC50) for the molecules. The accuracy of prediction is 1.1 pIC50 units. - Easy to use, no special hardware requirements, both Linux/Windows supported - You can also request services based on QUANTUM hERG Screening Assays. Download QUANTUM hERG Screening Assays Brochure at http://www.leadfinding.com/pdf/herg_presentation.pdf Go to http://www.leadfinding.com/herg for DEMO right now. Get promotional price: just $9 k for annual license. Other Quantum Pharmaceuticals technologies: Small molecules drug discovery platform Antibody de novo design: optimization and humanization. ADME/TOX prediction and modeling Mechanism of action. Prediction and modeling More details at www.q-pharm.com Our contact details: Quantum Pharmaceuticals Tel. +7(495) 150 8332 Fax +7(495) 156 156 1 office,+,q-pharm.com www.q-pharm.com