Macc meeting

Macc meeting

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  MACC Meeting, Wednesday,October 17th, at Bryn Mawr College, PA This will be a combined meeting with sponsorship from CCG. Speakers are:Deping Wang (Merck), Chris Williams (CCG)and Michael Bower (Incyte Corp). Time and Location: Wed., Oct. 17th, 2012 Reception 5:30, Dinner 6:00, Talks: 7:00 Bryn Mawr College Wyndham Alumnae House 101 N. Merion Avenue Bryn Mawr, PA 19010 Reservations: RSVP [email protected] before Oct. 15th Reception at 5:30 dinner at 6.00 pm and talks begin at 7.00 pm. The lecturesare free and open to the public. The cost of catered dinner is $12 payable by cash/check at the meeting. Please indicate if you plan to attend both dinner and lecture. Presentations: Deping Wang Associate Principal Scientist Merck “Structure-based lead optimization of Aurora A and CDK1 inhibitors” Mitotic kinases are the ultimate targets of pathways sensing genotoxic damage and affecting the cell cycle machinery. Many mitotic regulators are aberrantly expressed in tumor cells. These proteins could, therefore, make useful therapeutic targets. The kinases Aurora-A, -B and CDK1 represent such targets, and several Aurora kinases and CDK1 kinases have emerged as attractive targets for the design of anticancer drugs. In this work, we employed a variety of computational methods, including molecular docking, quantum mechanics calculations, and pharmacophore search, for structure-based lead optimization to identify potent dual Aurora A/CDK1 inhibitors. Chris Williams Principal Scientist Chemical Computing Group “Rationalization and Visualization of Non-bonded Interactions using Extended Hückel Theory”
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  Identification and rationalizationof non-standard interactions presents many challenges during optimization of lead drug candidates. The typical approach of using SMARTS patterns to handle CH...O interactions is impractical as it requires a large set of patterns. An additional degree of difficulty is introduced when considering moieties such as halogen bonds, proton-π interactions, sulfur-aromatic and the like. In order to address these challenges, Extended Hückel Theory is used to handle and account for the fundamentals of electron-withdrawal effects in relation to non-standard and hydrogen bond interactions. Michael J. Bower Associate Director, Computational Chemistry Incyte Corporation “The Seductive Logic of Structure-Based Design: Case Studies in Medicinal Chemistry” *MOE Workshop: Chemical Computing Group will be offering 2 hands-on workshops at Bryn Mawr College on October 17, 2012. The workshops are free & open to the public but pre- registration is required– seats are limited. ----------------------------------------------------------------------------------- ---------------------------------- AM Session: Fragment Based De Novo Discovery <>Scaffold Replacement | Growing | Linking PM Session: Binding Pocket Analysis <>Structure preparation | Solvent analysis | Hot spot identification | Non-standard interactions ----------------------------------------------------------------------------------- ----------------------------------- Both sessions are suitable for medicinal and computational chemists. For more details and to register visit:http://www.chemcomp.com/workshops.htm Directions to Campus: http://www.brynmawr.edu/campus/directions.shtml Map: http://www.brynmawr.edu/campus/Map_printerfriendly.pdf (Building #31 on the map) Please park in the lot on Merion Ave. in front of Wyndham Alumni House. About the Speakers: DepingWang received his Ph.D. in Computational Chemistry from The Hong Kong University of Science & Technology where he worked on the design of peptidomimetics and foldamers. He then moved to a postdoctoral position with William Jorgensen at Yale, where he worked on the calculation of binding affinities for NNRTIs in HIV-
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  RT. He alsocontributed to the docking program MATADOR as well as force field parameters for beta-peptides. From 2001 to 2006, he worked at Rib-X Pharma and then moved to Biogen Idec prior to Merck. Two months ago, he joined Merck modeling group as an associate principle scientist at West Point, PA. Chris Williams was originally trained as a chemical engineer, and worked in the manufacturing of industrial explosives before embarking on graduate studies at McGill University. Under Dr. Tony Whitehead, Chris received his Ph.D. in 1996, after which he worked at various colleges before starting full-time as an application scientist at Chemical Computing Group in 1998. Chris Williams is still at Chemical Computing group, where he has been a Principal Scientist since 2002. Michael Bower received his undergraduate degree in chemistry from University of Delaware and a Ph.D. in pharmaceutical chemistry in the Fred Cohen lab at University of California, San Francisco. He then joined the SmithKline Beecham/Glaxo SmithKline. For the past 10 years he has been the Associate Director of Computational Chemistry at Incyte Corporation.