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The potential of integrated computational approaches to guide the rational design of selective HDAC inhibitors for future epigenetic therapies is demonstrated, and distinct structure-activity relationships between the two isoforms are revealed.
Chemometric evaluation of the Quantitative Structure-Retention Relationship (QSRR) of antipsychotic drug risperidone and its impurities A, B, C, D, E, K, L, and M, has been performed, together with correlation analysis. The aim of the study was to develop a model capable of predicting the retention behavior of structur...
A comprehensive CADD framework for the rational design of selective PI3Kα inhibitors is established and new compounds with improved predicted selectivity profiles for further development are provided.
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