The 12th International Society for the Study of Xenobiotics (ISSX) meeting, held in Portland, OR, USA from July 28 to 31, 2019, was attended by diverse members of the pharmaceutical sciences community. The ISSX New Investigators Group provides learning and professional growth opportunities for student and early career members of ISSX. To share meeting content with those who were unable to attend, the ISSX New Investigators herein elected to highlight the “Advances in the Study of Drug Metabolism” symposium, as it engaged attendees with diverse backgrounds. This session covered a wide range of current topics in drug metabolism research including predicting sites and routes of metabolism, metabolite identification, ligand docking, and medicinal and natural products chemistry, and highlighted approaches complemented by computational modeling. In silico tools have been increasingly applied in both academic and industrial settings, alongside traditional and evolving in vitro techniques, to strengthen and streamline pharmaceutical research. Approaches such as quantum mechanics simulations facilitate understanding of reaction energetics toward prediction of routes and sites of drug metabolism. Furthermore, in tandem with crystallographic and orthogonal wet lab techniques for structural validation of drug metabolizing enzymes, in silico models can aid understanding of substrate recognition by particular enzymes, identify metabolic soft spots and predict toxic metabolites for improved molecular design. Of note, integration of chemical synthesis and biosynthesis using natural products remains an important approach for identifying new chemical scaffolds in drug discovery. These subjects, compiled by the symposium organizers, presenters, and the ISSX New Investigators Group, are discussed in this review.

药物科学界的不同成员出席了于2019年7月28日至31日在美国俄勒冈州波特兰举行的第十二届国际异生物素研究学会（ISSX）会议。ISSX新研究者小组为ISSX的学生和早期职业会员提供学习和专业成长的机会。为了与无法参加会议的人员共享会议内容，ISSX新研究人员选择强调“药物代谢研究的进展”。研讨会，因为它吸引了具有不同背景的与会者。本次会议涵盖了药物代谢研究中的一系列当前主题，包括预测代谢的部位和途径，代谢物鉴定，配体对接以及药物和天然产物化学，并重点介绍了由计算建模补充的方法。与传统的和不断发展的体外技术相结合，计算机软件已在学术和工业环境中得到越来越多的应用技术，以加强和简化药物研究。诸如量子力学模拟之类的方法有助于理解反应能，以预测药物代谢的途径和部位。此外，与结晶学和正交湿实验室技术相结合，用于计算机代谢药物酶的结构验证这些模型可以帮助理解特定酶对底物的识别，识别代谢软斑并预测有毒代谢产物以改善分子设计。值得注意的是，使用天然产物整合化学合成和生物合成仍然是在药物开发中鉴定新化学支架的重要方法。这些主题由研讨会的组织者，演示者和ISSX新研究者小组编辑，在本评论中进行了讨论。