Multitasking Model for Computer-Aided Design and Virtual Screening of Compounds With High Anti-HIV Activity and Desirable ADMET Properties

V. V. Kleandrova, A. Speck-Planche

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21 Citas (Scopus)

Resumen

Human immunodeficiency virus (HIV) is responsible for causing the life-threatening condition known as acquired immune deficiency syndrome (AIDS). Current antiretroviral regimens are usually effective in halting the progression of HIV/AIDS, but serious concerns exist regarding the emergence of multidrug resistance and the prevalence of side effects. In the present chapter, we introduce the first multitasking model for quantitative structure-biological effect relationships (mtk-QSBER), which is focused on performing simultaneous predictions of anti-HIV activities and desirable safety profiles, and the fragment-based design of virtually efficacious anti-HIV compounds. The mtk-QSBER model was constructed from a data set formed by 29,682 cases, displaying accuracy greater than 96%. Several fragments were selected, and their contributions to multiple biological effects were calculated. The joint use of the fragment contributions and the physicochemical interpretations of the molecular descriptors in the mtk-QSBER model allowed the design of six new molecules, which were predicted as potent and safe anti-HIV agents.

Idioma originalInglés
Título de la publicación alojadaMulti-Scale Approaches in Drug Discovery
Subtítulo de la publicación alojadaFrom Empirical Knowledge to In silico Experiments and Back
EditorialElsevier Inc.
Páginas55-81
Número de páginas27
ISBN (versión digital)9780081012420
ISBN (versión impresa)9780081011294
DOI
EstadoPublicada - 7 mar. 2017
Publicado de forma externa

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