NEW YORK, NY (August 18, 2009) – Schrödinger, Inc. announced today that its paper on modeling hERG blockade is being recognized tonight at a celebration dinner held in conjunction with the ACS National Meeting in Washington, DC. The paper, titled "Novel insights about hERG blockade obtained from protein modeling, potential energy mapping, and docking studies"1 , is in the "Top-50 most cited articles" as published in Bioorganic and Medicinal Chemistry 2006-2009. The journal is a part of the Tetrahedron publications, which are among the most accessed journals worldwide. Approximately 5,500 institutes take the Tetrahedron journals through ScienceDirect, and over 14.5 million articles were downloaded during the last 12 months.
"It is always gratifying when our papers are recognized for furthering our understanding of key intermolecular interactions important in pharmaceutical research," said Dr. Ramy Farid, Schrödinger's President and lead author on the hERG paper, "but this paper in particular represents our continued effort to push the envelope in using computational techniques to explain complex systems and processes." The study used a wide range of simulation strategies, including homology modeling, ligand docking, and induced-fit approach to model the structural changes within the ion channel and to provide a framework for explaining observed mutagenesis results.
The hERG paper joins two earlier Schrödinger publications in being most cited – the induced-fit paper2, which outlines a breakthrough approach to incorporate protein flexibility in ligand-receptor docking, is ranked second, while the paper describing Glide's most accurate level of sampling and scoring methods3 is ranked third of all Journal of Medical Chemistry articles from 2006 to 2009. "It demonstrates our ongoing commitment to scientific advances in the field of drug discovery," said Dr. Farid. "We are both proud and humbled that our work is being so widely recognized; it energizes us to continue to innovate and to make significant contributions to computer-aided drug design."
1 Farid, R.; Day, T.; Friesner, R.A.; Pearlstein, R., "New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies," Bioorganic and Medicinal Chemistry, 2006, 14, 3160-3173.
2 Sherman, W.; Day, T.; Jacobson, M. P.; Friesner, R. A.; Farid, R., "Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects," J. Med. Chem., 2006, 49, 534-553.
3 Friesner, R. A.; Murphy, R. B.; Repasky, M. P.; Frye, L. L.; Greenwood, J. R.; Halgren,T. A.; Sanschagrin, P. C.; Mainz, D. T., "Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes," J. Med. Chem., 2006, 49, 6177-6196.
### Contact:
Shi-Yi Liu
(503) 299-1150
Shi-Yi.Liu@schrodinger.com