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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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Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Cyhoeddwyd yn:J Comput Aided Mol Des
Prif Awduron: Yonchev, Dimitar, Bajorath, Jürgen
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: Springer International Publishing 2020
Pynciau:
Mynediad Ar-lein: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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