Conformational landscape of small ligands: a multilevel strategy to determine the conformational penalty of bioactive ligands
Document typeConference report
PublisherBarcelona Supercomputing Center
Rights accessOpen Access
Determining the conformational penalty required for adopting the bioactive conformation is still a challenging question in drug design, because a small uncertainty in this free energy component can lead to significant errors in the predicted activities. Herein, we use the Multilevel strategy, a methodology recently developed by our group, to explore the conformational preferences of ligands in solution, and to estimate the conformational cost of selecting the bioactive conformation.
CitationViayna, Antonio [et al.]. Conformational landscape of small ligands: a multilevel strategy to determine the conformational penalty of bioactive ligands. A: 3rd BSC International Doctoral Symposium. "Book of abstracts". Barcelona: Barcelona Supercomputing Center, 2015, p. 142-144.