Ontology highlight
ABSTRACT:
SUBMITTER: Moroni E
PROVIDER: S-EPMC4123794 | biostudies-literature | 2014 Jan
REPOSITORIES: biostudies-literature
Moroni Elisabetta E Zhao Huiping H Blagg Brian S J BS Colombo Giorgio G
Journal of chemical information and modeling 20140115 1
The interaction that occurs between molecules is a dynamic process that impacts both structural and conformational properties of the ligand and the ligand binding site. Herein, we investigate the dynamic cross-talk between a protein and the ligand as a source for new opportunities in ligand design. Analysis of the formation/disappearance of protein pockets produced in response to a first-generation inhibitor assisted in the identification of functional groups that could be introduced onto scaffo ...[more]