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DeepCOMO: from structure-activity relationship diagnostics to generative molecular design using the compound optimization monitor methodology

The compound optimization monitor (COMO) approach was originally developed as a diagnostic approach to aid in evaluating development stages of analog series and progress made during lead optimization. COMO uses virtual analog populations for the assessment of chemical saturation of analog series and...

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Библиографические подробности
Опубликовано в: :J Comput Aided Mol Des
Главные авторы: Yonchev, Dimitar, Bajorath, Jürgen
Формат: Artigo
Язык:Inglês
Опубликовано: Springer International Publishing 2020
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC7595974/
https://ncbi.nlm.nih.gov/pubmed/33015739
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00349-3
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