Ontology highlight
ABSTRACT:
SUBMITTER: Amaro RE
PROVIDER: S-EPMC3086266 | biostudies-literature | 2010
REPOSITORIES: biostudies-literature
Amaro Rommie E RE Li Wilfred W WW
Current topics in medicinal chemistry 20100101 1
Ensemble based virtual screening refers to the use of conformational ensembles from crystal structures, NMR studies or molecular dynamics simulations. It has gained greater acceptance as advances in the theoretical framework, computational algorithms, and software packages enable simulations at longer time scales. Here we focus on the use of computationally generated conformational ensembles and emerging methods that use these ensembles for discovery, such as the Relaxed Complex Scheme or Dynami ...[more]