Ontology highlight
ABSTRACT:
SUBMITTER: Guimaraes MC
PROVIDER: S-EPMC4902069 | biostudies-literature | 2016
REPOSITORIES: biostudies-literature
Beilstein journal of organic chemistry 20160421
An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformational choice can cause misinterpretation of the QSAR model. The present computational work reports the conf ...[more]