Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees
| العنوان: | Improving Similarity-Driven Library Design: Customized Matching and Regioselective Feature Trees |
|---|---|
| المؤلفون: | Uta Lessel, J. Robert Fischer, Matthias Rarey |
| المصدر: | Journal of Chemical Information and Modeling. 51:2156-2163 |
| بيانات النشر: | American Chemical Society (ACS), 2011. |
| سنة النشر: | 2011 |
| مصطلحات موضوعية: | Small Molecule Libraries, Library design, General Chemical Engineering, Graph (abstract data type), General Chemistry, Information loss, Data mining, Library and Information Sciences, computer.software_genre, computer, Computer Science Applications, Mathematics |
| الوصف: | Reduced graph descriptors, like feature trees, are frequently applied in cases where the relative arrangement of functional groups is more important than exact substructure matches. Due to their ability to deal with fragmented molecules, they are well-suited for fragment space search and library design. We recently presented LoFT, a novel focused library design approach based on feature trees. During evaluation two drawbacks of the reduced graph descriptor were discovered: First, regioisomeric substructures cannot be distinguished in feature tree mappings which results in a large information loss especially when connecting R-groups to cores. Second, the automatic matching procedure might result in undesired alignments, since the knowledge on what is considered as core by the user is not taken into account. In the following, we will present two approaches to overcome those drawbacks. The generation of the feature trees is modified, so that different arene substitution patterns can be recognized and a customized matching is introduced, allowing the user to determine the parts of the query, where the reagents are allowed to match. Subsequently we investigate the improvements on library design by reviewing the design scenarios which were already used for the evaluation of LoFT. |
| تدمد: | 1549-960X 1549-9596 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24b563dced08cc1a1733b52cdb9b36af https://doi.org/10.1021/ci200014g |
| رقم الأكسشن: | edsair.doi.dedup.....24b563dced08cc1a1733b52cdb9b36af |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 1549960X 15499596 |
|---|