4D-QSAR: Perspectives in Drug Design

Molecules

Carolina H. Andrade¹  Kerly F. M. Pasqualoto¹  Elizabeth I. Ferreira¹ 

[1] ¹Laboratory of Molecular Modeling, Faculty of Pharmacy, Federal University of Goiás, 1ª Av. c/ Praça Universitária, S/N., Goiânia, Goiás, 74605-220, Brazil

关键词: QSAR;    4D-QSAR;    Structure-based QSAR;    Drug Design;   

DOI  :  10.3390/molecules15053281

来源: mdpi

【 摘 要 】

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. The quantitative structure–activity relationship (QSAR) formalisms are among the most important strategies that can be applied for the successful design new molecules. This review provides a comprehensive review on the evolution and current status of 4D-QSAR, highlighting present challenges and new opportunities in drug design.

【 授权许可】

CC BY   
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.