Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments Screening
| Autor: | Nathan J. Brown, N. Yi Mok, Ruth Brenk |
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| Rok vydání: | 2014 |
| Předmět: |
Databases
Pharmaceutical Chemistry Pharmaceutical General Chemical Engineering Drug Evaluation Preclinical Compound management Library and Information Sciences 01 natural sciences Medicinal chemistry Article 03 medical and health sciences Drug Discovery 030304 developmental biology Principal Component Analysis 0303 health sciences Molecular Structure Drug discovery Chemistry Models Cardiovascular Computational Biology General Chemistry Combinatorial chemistry Chemical space 0104 chemical sciences Computer Science Applications 010404 medicinal & biomolecular chemistry Databases Chemical |
| Zdroj: | Journal of Chemical Information and Modeling |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/ci400632y |
| Popis: | Analyzing the chemical space coverage in commercial fragment screening collections revealed the overlap between bioactive medicinal chemistry substructures and rule-of-three compliant fragments is only ∼25%. We recommend including these fragments in fragment screening libraries to maximize confidence in discovering hit matter within known bioactive chemical space, while incorporation of nonoverlapping substructures could offer novel hits in screening libraries. Using principal component analysis, polar and three-dimensional substructures display a higher-than-average enrichment of bioactive compounds, indicating increasing representation of these substructures may be beneficial in fragment screening. |
| Databáze: | OpenAIRE |
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