BioinformaticsJournal of Chemical Information and ModelingPeer-reviewed
COFFEE-PRESC: A fast pre-screening method using compound retrieval by pairwise positional relationship of representative fragments
Masayoshi Shimizu, Satoshi Yoneyama, Keisuke Yanagisawa, Yutaka Akiyama
COFFEE-PRESC is a fast pre-screening method that uses fragment pairs to efficiently filter large compound libraries with higher accuracy than existing tools.
DOI 10.1021/acs.jcim.5c03067