Centre for Biomolecular Sciences, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK.
Future Med Chem. 2011 Mar;3(4):451-67. doi: 10.4155/fmc.11.11.
This article reviews the use of informatics and computational chemistry methods in medicinal chemistry, with special consideration of how computational techniques can be adapted and extended to obtain more and higher-quality information. Special consideration is given to the computation of protein-ligand binding affinities, to the prediction of off-target bioactivities, bioactivity spectra and computational toxicology, and also to calculating absorption-, distribution-, metabolism- and excretion-relevant properties, such as solubility.
本文综述了信息学和计算化学方法在药物化学中的应用，特别考虑了如何调整和扩展计算技术以获得更多和更高质量的信息。特别关注计算蛋白质-配体结合亲和力、预测非靶标生物活性、生物活性谱和计算毒理学，以及计算与吸收、分布、代谢和排泄相关的性质，如溶解度。
