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Simplified activity cliff network representations with high interpretability and immediate access to SAR information

Activity cliffs (ACs) consist of structurally similar compounds with a large difference in potency against their target. Accordingly, ACs introduce discontinuity in structure-activity relationships (SARs) and are a prime source of SAR information. In compound data sets, the vast majority of ACs are...

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Bibliografiske detaljer
Udgivet i:J Comput Aided Mol Des
Main Authors: Hu, Huabin, Bajorath, Jürgen
Format: Artigo
Sprog:Inglês
Udgivet: Springer International Publishing 2020
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7367913/
https://ncbi.nlm.nih.gov/pubmed/32500478
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00319-9
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