Ontology highlight
ABSTRACT:
SUBMITTER: Spiriti J
PROVIDER: S-EPMC7909260 | biostudies-literature | 2021 Jan
REPOSITORIES: biostudies-literature
Life (Basel, Switzerland) 20210120 2
Most early-stage drug discovery projects focus on equilibrium binding affinity to the target alongside selectivity and other pharmaceutical properties. Since many approved drugs have nonequilibrium binding characteristics, there has been increasing interest in optimizing binding kinetics early in the drug discovery process. As focal adhesion kinase (FAK) is an important drug target, we examine whether steered molecular dynamics (SMD) can be useful for identifying drug candidates with the desired ...[more]