Integrated design environment : A multi-use platform for design idea capture, evaluation, and tracking in medicinal chemistry
© 2022 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 44(2023), 6 vom: 05. März, Seite 788-800 |
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| Weitere Verfasser: | , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2023
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article application compound design design medicinal chemistry workflow |
| Zusammenfassung: | © 2022 Wiley Periodicals LLC. An integrated design environment (IDE) has been developed that allows the capture of design ideas, virtual compounds, and design hypotheses for medicinal chemistry projects. Specific consideration for rational molecular design, including design strategy and tactics, as well as comparator reference compounds have been incorporated to more easily convey the proposed design idea. A hierarchical tree architecture and customizable layouts allow for facile browsing across multiple programs and rapid examination of both ongoing and newly designed virtual compounds enabling centralized team discussions to ensure the most efficient prosecution of a queue of these target compounds. Additionally, a "whiteboard" module was incorporated for the rapid evaluation of virtual compounds against a suite of computational models enabling real-time design and triage. Finally, aggregation of cross-project design data enables broader analyses that can indicate portfolio-wide design challenges |
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| Beschreibung: | Date Completed 26.01.2023 Date Revised 31.03.2023 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27041 |