Ontology highlight
ABSTRACT:
SUBMITTER: Lu L
PROVIDER: S-EPMC10769398 | biostudies-literature | 2023 Dec
REPOSITORIES: biostudies-literature
Lu Lei L Gou Xuxu X Tan Sophia K SK Mann Samuel I SI Yang Hyunjun H Zhong Xiaofang X Gazgalis Dimitrios D Valdiviezo Jesús J Jo Hyunil H Wu Yibing Y Diolaiti Morgan E ME Ashworth Alan A Polizzi Nicholas F NF DeGrado William F WF
bioRxiv : the preprint server for biology 20231223
The de novo design of small-molecule-binding proteins has seen exciting recent progress; however, the ability to achieve exquisite affinity for binding small molecules while tuning specificity has not yet been demonstrated directly from computation. Here, we develop a computational procedure that results in the highest affinity binders to date with predetermined relative affinities, targeting a series of PARP1 inhibitors. Two of four designed proteins bound with affinities ranging from < 5 nM to ...[more]