Caron Giulia, Kihlberg Jan, Goetz Gilles, Ratkova Ekaterina, Poongavanam Vasanthanathan, Ermondi Giuseppe
Molecular Biotechnology and Health Sciences Department, University of Torino, Via Quarello, 15, 10135 Torino, Italy.
Department of Chemistry - BMC, Uppsala University, SE-75123 Uppsala, Sweden.
ACS Med Chem Lett. 2021 Jan 5;12(1):13-23. doi: 10.1021/acsmedchemlett.0c00581. eCollection 2021 Jan 14.
An increasing number of drug discovery programs concern compounds in the beyond rule of 5 (bRo5) chemical space, such as cyclic peptides, macrocycles, and degraders. Recent results show that common paradigms of property-based drug design need revision to be applied to larger and more flexible compounds. A virtual event entitled "Solubility, permeability and physico-chemical properties in the bRo5 chemical space" was organized to provide preliminary guidance on how to make the discovery of oral drugs in the bRo5 space more effective. The four speakers emphasized the importance of the bRo5 space as a source of new oral drugs and provided examples of experimental and computational methods specifically tailored for design and optimization in this chemical space.
越来越多的药物发现项目关注5规则之外（bRo5）化学空间中的化合物，如环肽、大环化合物和降解剂。最近的结果表明，基于性质的药物设计的常见范式需要修订，以便应用于更大、更灵活的化合物。组织了一场名为“bRo5化学空间中的溶解度、渗透性和物理化学性质”的虚拟活动，以提供关于如何使bRo5空间中口服药物的发现更有效的初步指导。四位演讲者强调了bRo5空间作为新型口服药物来源的重要性，并提供了专门为该化学空间的设计和优化量身定制的实验和计算方法的示例。
