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TriPython December 2015 Meeting: Chemical Informatics with Python and GPUs

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Chemical Informatics or Cheminformatics applies and develops methods in computer science and artificial intelligence to solve problems in chemistry. It covers a wide range of application areas like prediction of chemical reactions, computer-assisted structure elucidation, generation of molecules spaces, and more. Traditionally, there has been a focus on the pharmaceutical drug development pipeline. Because of the dramatic growth of biological and chemical data, often referred to as "Big Data", the applicability of computational methods like data mining and machine learning has been extended to nearly every corner of chemical sciences. Application of GPU accelerators enable computational researchers to push the boundaries of discovery with processing this "Big Chemical Data". In this introductory talk, Dr. Olexandr Isayev presents an overview of these developments, platforms, and early successful applications in his lab as well as in the field. Dr. Isayev is a Research Scientist at UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill. In 2008, he received his Ph.D. in computational chemistry from Jackson State University. He was Postdoctoral Research Fellow at the Case Western Reserve University and a senior scientist at the US Army ERDC before joining UNC in 2013. Dr. Isayev received the “Emerging Technology Award” from the American Chemical Society (ACS) and the GPU Computing Award from NVIDIA in 2014. His research interests focus on making sense of chemical data with molecular modeling and machine learning. Extemporaneous "lightning talks" of 5-10 minute duration are also welcome and don't need to be pre-announced. Lightning talks are for you to "show and tell" something you've learned about Python recently, no matter how small. We all use Python, therefore, we are always learning something new about Python that we can tell others. Please see the parking instructions on the BCC website. A wide variety of possibilities for the after-meeting are within steps of BCC.

For more information, visit

2015-12-17 from 19:00 to 21:00
Bull City Coworking, 112 S. Duke St., Suite 6, Durham
Robert Petrusz
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June 20-21, 2020
at Red Har Annex:


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PyLadies RDU

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