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WeightNameValue
1000 Titel
  • Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept
1000 Autor/in
  1. Lisurek, Michael |
  2. Rupp, Bernd |
  3. Wichard, Jörg |
  4. von Kries, Jens Peter |
  5. Frank, Ronald |
  6. Kühne, Ronald |
  7. Neuenschwander, Martin |
  8. Rademann, Jörg |
1000 Erscheinungsjahr 2009
1000 LeibnizOpen
1000 Publikationstyp
  1. Artikel |
1000 Online veröffentlicht
  • 2009-08-15
1000 Erschienen in
1000 Quellenangabe
  • 14(2): 401–408
1000 FRL-Sammlung
1000 Copyrightjahr
  • 2009
1000 Lizenz
1000 Verlagsversion
  • https://doi.org/10.1007/s11030-009-9187-z |
  • https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7089384/ |
1000 Ergänzendes Material
  • https://link.springer.com/article/10.1007%2Fs11030-009-9187-z#SupplementaryMaterial |
1000 Publikationsstatus
1000 Begutachtungsstatus
1000 Sprache der Publikation
1000 Abstract/Summary
  • 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.
1000 Sacherschließung
lokal Bio informatics
lokal Drug design
lokal High throughput screening
lokal Library design
lokal Molecular diversity
1000 Fächerklassifikation (DDC)
1000 Liste der Beteiligten
  1. https://frl.publisso.de/adhoc/creator/TGlzdXJlaywgTWljaGFlbA==|https://frl.publisso.de/adhoc/creator/UnVwcCwgQmVybmQ=|https://frl.publisso.de/adhoc/creator/V2ljaGFyZCwgSsO2cmc=|https://frl.publisso.de/adhoc/creator/dm9uIEtyaWVzLCBKZW5zIFBldGVy|https://frl.publisso.de/adhoc/creator/RnJhbmssIFJvbmFsZA==|https://frl.publisso.de/adhoc/creator/S8O8aG5lLCBSb25hbGQ=|http://orcid.org/0000-0002-3114-7975|http://orcid.org/0000-0001-6678-3165
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1000 Erstellt am 2018-01-15T18:08:38.859+0100
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1000 Oai Id
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