Biased Complement Diversity Selection for Effective Exploration of Chemical Space in Hit-Finding Campaigns | Zendy

Johanna M. Jansen | Zendy; Gianfranco De Pascale | Zendy; Susan Fong | Zendy; Mika Lindvall | Zendy; Heinz E. Moser | Zendy; Keith Pfister | Zendy; Bob Warne | Zendy; Charles Wartchow | Zendy

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Biased Complement Diversity Selection for Effective Exploration of Chemical Space in Hit-Finding Campaigns

Author(s) -

Johanna M. Jansen,

Gianfranco De Pascale,

Susan Fong,

Mika Lindvall,

Heinz E. Moser,

Keith Pfister,

Bob Warne,

Charles Wartchow

Publication year - 2019

Publication title -

journal of chemical information and modeling

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.24

H-Index - 160

eISSN - 1549-960X

pISSN - 1549-9596

DOI - 10.1021/acs.jcim.9b00048

Subject(s) - complement (music) , workflow , chemical space , diversity (politics) , computer science , set (abstract data type) , selection (genetic algorithm) , function (biology) , quality (philosophy) , space (punctuation) , data science , machine learning , drug discovery , bioinformatics , biology , database , programming language , genetics , phenotype , operating system , philosophy , epistemology , complementation , sociology , gene , anthropology

The success of hit-finding campaigns relies on many factors, including the quality and diversity of the set of compounds that is selected for screening. This paper presents a generalized workflow that guides compound selections from large compound archives with opportunities to bias the selections with available knowledge in order to improve hit quality while still effectively sampling the accessible chemical space. An optional flag in the workflow supports an explicit complement design function where diversity selections complement a given core set of compounds. Results from three project applications as well as a literature case study exemplify the effectiveness of the approach, which is available as a KNIME workflow named Biased Complement Diversity (BCD).

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