Screening Cyclodextrin Complexes for Bisphenols with High Binding Performance Based on the Data-Driven Model

• DOI: 10.1021/acs.jpcb.4c06919
• Publication Date: 2025-01-07T14:59:52Z
• Authors: Haoren Niu; Qiaoyan Shang; Qingzhu Jia; Qiang Wang; Jin Zhao; Fangyou Yan
• Keywords: Representation

The distinctive cavity structure of cyclodextrin, which results in binding properties, is credited with its application prospects chemical, pharmacy, and material fields. capacity can be regulated by substituting the hydroxyl groups on cyclodextrins. It possible to acquire anticipated properties designing modified In this article, a data-driven model proposed novel cyclodextrin/guest representation method assist cyclodextrin design. model's performance verified via several validations, as squared correlation coefficients for cross-validation (Q2) test set (R2test) are 0.801 0.841, respectively. With fluorescence experiments cyclodextrin/bisphenol complexes, hosts, have strong bisphenols, screened, synthesized, characterized. show controlled average absolute error 0.605 M–1, suggesting feasibility data supplementation molecular believed that serve theoretical assistance driving tool complexes design, potentially leading advancements cyclodextrin's industrial applications scientific research.