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Data set of activity cliffs with single-atom modification and associated X-ray structure information for medicinal and computational chemistry applications

Activity cliffs (ACs) are defined as pairs of structurally similar or analogous active compounds with large potency differences [1]. As such, they provide important information for the exploration of structure-activity relationships (SARs) and chemical optimization. We have introduced a new category...

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Dades bibliogràfiques
Publicat a:Data Brief
Autors principals: Hu, Huabin, Bajorath, Jürgen
Format: Artigo
Idioma:Inglês
Publicat: Elsevier 2020
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7560708/
https://ncbi.nlm.nih.gov/pubmed/33088875
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2020.106364
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