Jansen, Hanneke, De Pascale, Gianfranco, Lindvall, Mika, Moser, Heinz, Pfister, Keith, Wartchow, Charles, Fong, Susan and Warne, Bob (2019) Biased Complement Diversity Selection for Effective Exploration of Chemical Space in Hit-Finding Campaigns. Journal of chemical information and modeling, 59 (5). pp. 1709-1714. ISSN 1549-960X

Abstract

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).

Item Type:	Article
Keywords:	Animals Anti-Bacterial Agents Antimalarials Drug Discovery Drug Evaluation, Preclinical Gram-Negative Bacteria Gram-Negative Bacterial Infections High-Throughput Screening Assays Humans Malaria, Falciparum Plasmodium falciparum Protein Interaction Maps Small Molecule Libraries Workflow
Date Deposited:	16 Jan 2024 00:46
Last Modified:	16 Jan 2024 00:46
URI:	https://oak.novartis.com/id/eprint/39029