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Predicting Isoform-Selective Carbonic Anhydrase Inhibitors via Machine Learning and Rationalizing Structural Features Important for Selectivity

[Image: see text] Carbonic anhydrases (CAs) catalyze the physiological hydration of carbon dioxide and are among the most intensely studied pharmaceutical target enzymes. A hallmark of CA inhibition is the complexation of the catalytic zinc cation in the active site. Human (h) CA isoforms belonging...

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Detalles Bibliográficos
Autores principales:	Galati, Salvatore, Yonchev, Dimitar, Rodríguez-Pérez, Raquel, Vogt, Martin, Tuccinardi, Tiziano, Bajorath, Jürgen
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7876851/ https://www.ncbi.nlm.nih.gov/pubmed/33585783 http://dx.doi.org/10.1021/acsomega.0c06153

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