Conformational landscape of small ligands: a multilevel strategy to determine the conformational penalty of bioactive ligands
Tipus de documentText en actes de congrés
Data publicació2015-05-05
EditorBarcelona Supercomputing Center
Condicions d'accésAccés obert
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Reconeixement-NoComercial-SenseObraDerivada 3.0 Espanya
Abstract
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.
CitacióViayna, 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.
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142-144 Conform ... oral Symposium 2016-37.pdf | 1019,Kb | Visualitza/Obre |