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- Cummings, M
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| Zenon Konteatis, Locus Pharmaceuticals |
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Zenon Konteatis is a Senior Scientist in the Computational Chemistry group at Locus Pharmaceuticals where he is involved in fragment-based, structure-based drug design. He was instrumental in the development of the Molecular Design Process which uses medicinal chemistry concepts to harness data produced by Locus’ fragment-based computational technology. He applied this methodology to design potent small molecule inhibitors for a variety of targets in both internal and collaborative projects.
Prior to joining Locus, Zenon spent twelve years in medicinal chemistry and combinatorial chemistry at Merck (1990 – 2002) and seven years at BOC Health Care R&D (1983 – 1990). He worked on numerous targets including GPCRs, proteases, kinases and adhesion molecules.
Zenon received his BS degree from Seton Hall University in 1981 and his MS from Stevens Institute of Technology in 1987.
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| Jennifer Ludington, Locus Pharmaceuticals |
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Jennifer Ludington is a Research Associate in the Computational Chemistry department at Locus Pharmaceuticals, Inc. She received her B.S. in Chemistry from Rensselaer Polytechnic Institute in 1999. In 2000, Jennifer joined Sarnoff Corporation, where she provided computational support to Sarnoff's spin-off company, Locus Pharmaceuticals. In 2001 she became a Locus employee when the company moved off-site to its Blue Bell, PA location. She has used Locus proprietary fragment-based technology to design potent small molecule inhibitors for a variety of targets. Jennifer is also a co-inventor for the Locus patent on p38 allosteric inhibitors. Jennifer is currently the lead computational chemist for collaboration where she is designing de novo inhibitors for a proprietary protein target.
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Fragment- and Structure-Based Drug Design
Zenon Konteatis, Jennifer L. Ludington & Frank Hollinger, Locus Pharmaceuticals
Structure-based drug design (SBDD) has evolved over the years and has seen many technological advances which have enabled significant discovery team successes. One of the more recent advances to SBDD has been the development of fragment based techniques.
This workshop will focus on a novel fragment based design process which uses a novel computational approach to calculate predicted binding free energies for a collection of fragments binding to a protein. The design process employed uses highly evolved analysis software to assemble potent, synthetically accessible lead molecules. This process has the natural ability to provide insights into how to further optimize the affinity and physical properties of the designed molecules.
The workshop will consist of two parts, the first part will present the steps in the fragment focused design process using real world examples. The second part will demonstrate the computational software designed specifically to analyze the fragment binding free energy information to yield novel, selective and diverse (physical property) molecules.
A key objective of the Workshop is to foster discussion around fragment focused structure based drug design approaches and illustrate a best practices example which has led to potent, selective, efficacious molecules.
Participants will have ample opportunity to discuss their perspectives and criticisms of the methods studied and should take-away key nuggets of understanding from this intensive session. Participants should return to their labs with new ideas, best practices and software experiences to maximize productivity in their own drug discovery research activities.
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