Taft Carlton A, Da Silva Vinicius Barreto, Da Silva Carlos Henrique Tomich De Paula
Centro Brasileiro de Pesquisas Físicas, Rua Dr. Xavier Sigaud, 150, Urca, 22290-180 Rio de Janeiro, Brazil.
J Pharm Sci. 2008 Mar;97(3):1089-98. doi: 10.1002/jps.21293.
The addition of computer-aided drug design (CADD) technologies to the research and drug discovery approaches could lead to a reduction of up to 50% in the cost of drug design. Designing a drug is the process of finding or creating a molecule which has a specific activity on a biological organism. Development and drug discovery is a time-consuming, expensive, and interdisciplinary process whereas scientific advancements during the past two decades have altered the way pharmaceutical research produces new bioactive molecules. Advances in computational techniques and hardware solutions have enabled in silico methods to speed up lead optimization and identification. We will review current topics in computer-aided molecular design underscoring some of the most recent approaches and interdisciplinary processes. We will discuss some of the most efficient pathways and design.
将计算机辅助药物设计（CADD）技术添加到研究和药物发现方法中，可能会使药物设计成本降低多达50%。设计药物是寻找或创造一种对生物有机体具有特定活性的分子的过程。药物开发和发现是一个耗时、昂贵且跨学科的过程，而过去二十年的科学进步改变了药物研究产生新生物活性分子的方式。计算技术和硬件解决方案的进步使计算机模拟方法能够加速先导化合物的优化和识别。我们将回顾计算机辅助分子设计的当前主题，强调一些最新的方法和跨学科过程。我们将讨论一些最有效的途径和设计。
