Control of Synthetic Feasibility of Compounds Generated with CReM

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F20%3A73606433" target="_blank" >RIV/61989592:15110/20:73606433 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jcim.0c00792" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jcim.0c00792</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jcim.0c00792" target="_blank" >10.1021/acs.jcim.0c00792</a>

Result language
angličtina
Original language name
Control of Synthetic Feasibility of Compounds Generated with CReM
Original language description
Synthetic feasibility of compounds generated with de novo approaches is one of the main issues, which may limit their applicability. Many of the de novo generation approaches do not address this issue. Here, we studied the recently implemented chemically reasonable mutations approach (CReM) and the ways how one could indirectly control synthetic complexity of generated compounds and how this affected the target scores for Guacamol benchmark tasks. We found a clear trade-off between synthetic complexity and target scores and demonstrated that CReM-based solutions were competitive to reference approaches, which were explicitly biased by synthetic feasibility of generated compounds.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10608 - Biochemistry and molecular biology

Project
<a href="/en/project/LTARF18013" target="_blank" >LTARF18013: Improve the output of primary screening of biologically active compounds using computational models</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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