Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, 3052, Australia.
La Trobe Institute for Molecular Science, La Trobe University, Kingsbury Drive, Bundoora, 3086, Australia.
J Comput Aided Mol Des. 2018 Apr;32(4):497-509. doi: 10.1007/s10822-018-0106-1. Epub 2018 Feb 14.
The quantitative structure-activity relationships method was popularized by Hansch and Fujita over 50 years ago. The usefulness of the method for drug design and development has been shown in the intervening years. As it was developed initially to elucidate which molecular properties modulated the relative potency of putative agrochemicals, and at a time when computing resources were scarce, there is much scope for applying modern mathematical methods to improve the QSAR method and to extending the general concept to the discovery and optimization of bioactive molecules and materials more broadly. I describe research over the past two decades where we have rebuilt the unit operations of the QSAR method using improved mathematical techniques, and have applied this valuable platform technology to new important areas of research and industry such as nanoscience, omics technologies, advanced materials, and regenerative medicine. This paper was presented as the 2017 ACS Herman Skolnik lecture.
50 多年前，Hansch 和 Fujita 推广了定量构效关系方法。该方法在药物设计和开发方面的有效性在这些年已经得到了证明。由于该方法最初是为了阐明哪些分子性质调节了潜在农用化学品的相对效力，并且当时计算资源稀缺，因此有很大的空间可以应用现代数学方法来改进 QSAR 方法，并将这一普遍概念扩展到更广泛的生物活性分子和材料的发现和优化中。我描述了过去二十年来的研究，我们使用改进的数学技术重建了 QSAR 方法的单元操作，并将这一有价值的平台技术应用于新的重要研究和工业领域，如纳米科学、组学技术、先进材料和再生医学。本文作为 2017 年美国化学会赫尔曼·斯考尼克讲座发表。
