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Enabling drug discovery project decisions with integrated computational chemistry and informatics

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Abstract

Computational chemistry/informatics scientists and software engineers in Genentech Small Molecule Drug Discovery collaborate with experimental scientists in a therapeutic project-centric environment. Our mission is to enable and improve pre-clinical drug discovery design and decisions. Our goal is to deliver timely data, analysis, and modeling to our therapeutic project teams using best-in-class software tools. We describe our strategy, the organization of our group, and our approaches to reach this goal. We conclude with a summary of the interdisciplinary skills required for computational scientists and recommendations for their training.

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Acknowledgements

We have summarized the ideas and contributions of our entire group in this perspective: Ignacio Aliagas, Paul Beroza, Fabio Broccatelli, Huifen Chen, Kevin P. Clark, Paul Gibbons, Alberto Gobbi, Chandra Goliva, Matthew Lardy, Man-Ling Lee, Chinchih Lu, Hans Purkey, Ben Sellers, Nick Skelton, Ryan Weekley, BinQing Wei, and Hao Zheng. We would also like to thank J.W. Feng for his software integration work and “desktop modeling” contributions. We thank Professor François Diederich and Professor Klaus Müller for their workshops and consulting. We benefited from joint discussions between our group and Roche computational chemists, especially Bernd Kuhn, Caterina Bissantz, Johannes Hermann, Rama Kondru, Harald Mauser, and Martin Stahl. Their initial customization of MOE led us to migrate our initial “desktop modeling” efforts from PyMOL [20] to the more modeling and design-oriented MOE. We are grateful to them for initiating the collaboration with Chemical Computing Group to streamline MOE for medicinal chemists. We thank Neil Taylor for his work to extend and customize Proasis’ software to become a critical part of our infrastructure. We are grateful to our IT department for their support. Our group’s ability to impact Medicinal Chemistry and Project Teams required clear goals and consistent support from Sr. Research Leadership, especially Bruce Roth, Wendy Young, Marcel Hop, Cris Lewis, and Mike Varney.

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Authors and Affiliations

  1. Discovery Chemistry, Genentech, Inc., 1 DNA Way, South San Francisco, CA, 94080, USA

    Vickie Tsui, Daniel F. Ortwine & Jeffrey M. Blaney

Authors
  1. Vickie Tsui
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  2. Daniel F. Ortwine
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  3. Jeffrey M. Blaney
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Correspondence to Jeffrey M. Blaney.

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Tsui, V., Ortwine, D.F. & Blaney, J.M. Enabling drug discovery project decisions with integrated computational chemistry and informatics. J Comput Aided Mol Des 31, 287–291 (2017). https://doi.org/10.1007/s10822-016-9988-y

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  • DOI: https://doi.org/10.1007/s10822-016-9988-y

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