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Fragment-based QSAR: perspectives in drug design

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Abstract

Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of leads, as well as to accelerate the optimization of leads into drug candidates. Quantitative structure–activity relationship (QSAR) methods are among the most important strategies that can be applied for the successful design of small molecule modulators having clinical utility. Hologram QSAR (HQSAR) is a modern 2D fragment-based QSAR method that employs specialized molecular fingerprints. HQSAR can be applied to large data sets of compounds, as well as traditional-size sets, being a versatile tool in drug design. The HQSAR approach has evolved from a classical use in the generation of standard QSAR models for data correlation and prediction into advanced drug design tools for virtual screening and pharmacokinetic property prediction. This paper provides a brief perspective on the evolution and current status of HQSAR, highlighting present challenges and new opportunities in drug design.

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Authors and Affiliations

  1. Laboratório de Química Medicinal e Computacional, Centro de Biotecnologia Molecular Estrutural, Instituto de Física de São Carlos, Universidade de São Paulo, Av. Trabalhador São-Carlense 400, 13560-970, São Carlos, SP, Brazil

    Lívia B. Salum & Adriano D. Andricopulo

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  1. Lívia B. Salum
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  2. Adriano D. Andricopulo
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Correspondence to Adriano D. Andricopulo.

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Salum, L.B., Andricopulo, A.D. Fragment-based QSAR: perspectives in drug design. Mol Divers 13, 277–285 (2009). https://doi.org/10.1007/s11030-009-9112-5

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