A Closed-Loop Hybrid Discovery System of Type I Photosensitizers for Hypoxic Tumor Therapy.

ABSTRACT: Type I photosensitizers (PSs), which operate effectively under low-oxygen conditions, offer a promising approach to overcome hypoxia-associated challenges in solid tumor therapy. However, their design remains challenging due to the limited number of reported molecules with diverse structures, as well as insufficient understanding of the underlying mechanisms. Herein, a closed-loop hybrid discovery system is developed that combines molecular excited-state calculations with machine learning (ML) to rationally design and predict high-performance Type I PSs for hypoxic tumor therapy. Through a support vector machine (SVM) classification model, 664 potential Type I PSs are identified from a molecular space based on donor-acceptor (D-A) and donor-acceptor-donor (D-A-D) structures. Among these, t

SUBMITTER: Ling X 

PROVIDER: S-EPMC12903996 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature