Laboratory of Molecular Modeling, Faculty of Pharmacy, Federal University of Goiás, 1 Av. c/ Praça Universitária, S/N., Goiânia, Goiás, 74605-220, Brazil.
Molecules. 2010 May 4;15(5):3281-94. doi: 10.3390/molecules15053281.
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.
药物设计是一个由创新和技术突破驱动的过程，涉及先进的实验和计算方法的结合。广泛的药物化学方法可用于识别命中物、生成先导化合物，以及加速先导化合物的优化成为候选药物。定量构效关系（QSAR）形式是可用于成功设计新分子的最重要策略之一。本文综述了 4D-QSAR 的发展和现状，强调了药物设计中的当前挑战和新机遇。
