Biased Diversity for Effective Virtual Screening.

Clicks: 257
ID: 92351
2020
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Abstract
Virtual screening is no longer merely a matter of identifying the subset of compounds from a large collection likely to be active against a particular endpoint. This viewpoint shares some distinctive practices at Novartis, where virtual screening combines multiple computational tools that marry the competing goals of biasing the selection of compounds toward multiple desired properties, while diversifying the selection to sample the available chemistry space, identifying quality compounds that inform drug discovery. Topics include the various considerations needed for a successful virtual screening practice: triaging, compound quality, accuracy and test sets, activity prediction including multitask modeling, virtual profiling, automation, multiproperty bias, diversity and property spaces, and biased-diversity designs.
Reference Key
martin2020biasedjournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Martin, Eric J;Jansen, Johanna M;
Journal Journal of chemical information and modeling
Year 2020
DOI
10.1021/acs.jcim.9b01155
URL
Keywords
Cancer 3d cell culture high-throughput lab automation medical biotechnology

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