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.

中文翻译：

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用于治疗和再生医学的稀疏QSAR建模方法。

定量构效关系法是50年前由Hansch和Fujita推广的。在最近的几年中，已经证明了该方法对药物设计和开发的有用性。由于最初是为了阐明哪种分子特性调节假定的农用化学品的相对效力而开发的，并且在计算资源匮乏的时候，应用现代数学方法来改进QSAR方法并将通用概念扩展到更广泛地发现和优化生物活性分子和材料。我描述了过去二十年来的研究，其中我们使用改进的数学技术重建了QSAR方法的单位运算，并将这种宝贵的平台技术应用于纳米科学，组学技术，先进材料和再生医学等新的重要研究和工业领域。这篇论文作为2017 ACS Herman Skolnik讲座的内容发表。