PUR-GEN, a web server tailored for the automated generation of PUR fragment libraries. PUR-GEN allows users to input isocyanate and alcohol structural units, facilitating the creation of combinatorial oligomer libraries enriched with conformers and compound property tables. PUR-GEN can serve as a valuable tool for designing PUR fragments to mimic PUR structure interactions with proteins, as well as characterising simplistic PUR models. visit our site

How to cite: Katarzyna Szleper, Mateusz Cebula, Oksana Kovalenko, Artur Góra, Agata Raczyńska, PUR-GEN: A Web Server for Automated Generation of Polyurethane Fragment Libraries. Computational and Structural Biotechnology Journal, 2024 doi: 10.1016/j.csbj.2024.12.004