Ontology highlight
ABSTRACT:
SUBMITTER: Choung OH
PROVIDER: S-EPMC10618272 | biostudies-literature | 2023 Oct
REPOSITORIES: biostudies-literature
Choung Oh-Hyeon OH Vianello Riccardo R Segler Marwin M Stiefl Nikolaus N Jiménez-Luna José J
Nature communications 20231031 1
The lead optimization process in drug discovery campaigns is an arduous endeavour where the input of many medicinal chemists is weighed in order to reach a desired molecular property profile. Building the expertise to successfully drive such projects collaboratively is a very time-consuming process that typically spans many years within a chemist's career. In this work we aim to replicate this process by applying artificial intelligence learning-to-rank techniques on feedback that was obtained f ...[more]