About: Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept

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An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept
Creator	Frank, Ronald Rademann, Jörg Kühne, · Lisurek, Michael Lisurek, M Rademann, J Frank, R Kühne, R Kühne, Ronald Neuenschwander, Martin Neuenschwander, · Peter Von Kries, Jens Rademann, · Rupp, Bernd Rupp, · Von Kries, · Wichard, Jörg Wichard, ·
Source	Medline; PMC
abstract	Success in small molecule screening relies heavily on the preselection of compounds. Here, we present a strategy for the enrichment of chemical libraries with potentially bioactive compounds integrating the collected knowledge of medicinal chemistry. Employing a genetic algorithm, substructures typically occurring in bioactive compounds were identified using the World Drug Index. Availability of compounds containing the selected substructures was analysed in vendor libraries, and the substructure-specific sublibraries were assembled. Compounds containing reactive, undesired functional groups were omitted. Using a diversity filter for both physico-chemical properties and the substructure composition, the compounds of all the sublibraries were ranked. Accordingly, a screening collection of 16,671 compounds was selected. Diversity and chemical space coverage of the collection indicate that it is highly diverse and well-placed in the chemical space spanned by bioactive compounds. Furthermore, secondary assay-validated hits presented in this study show the practical relevance of our library design strategy. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1007/s11030-009-9187-z) contains supplementary material, which is available to authorized users.
has issue date	2009-08-15(xsd:dateTime)
bibo:doi	10.1007/s11030-009-9187-z
bibo:pmid	19685275
has license	cc-by-nc
sha1sum (hex)	1d6e0032aa25370ce2b8388d0598961b8e9a68ae
schema:url	https://doi.org/10.1007/s11030-009-9187-z
resource representing a document's title	Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept
has PubMed Central identifier	PMC7089384
has PubMed identifier	19685275
schema:publication	Mol Divers
resource representing a document's body	covid:1d6e0032aa25370ce2b8388d0598961b8e9a68ae#body_text
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