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Computational method for the identification of third generation activity cliffs

In medicinal chemistry and chemoinformatics, activity cliffs (ACs) are defined as pairs of structurally similar compounds that are active against the same target but have a large difference in potency. Accordingly, ACs are rich in structure-activity relationship (SAR) information, which rationalizes...

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Detalhes bibliográficos
Publicado no:MethodsX
Main Authors: Stumpfe, Dagmar, Hu, Huabin, Bajorath, Jürgen
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6974786/
https://ncbi.nlm.nih.gov/pubmed/31993342
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.mex.2020.100793
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