Ontology highlight
ABSTRACT:
SUBMITTER: Drwal MN
PROVIDER: S-EPMC7578780 | biostudies-literature | 2013 Dec
REPOSITORIES: biostudies-literature
Drwal Malgorzata N MN Agama Keli K Pommier Yves Y Griffith Renate R
Journal of computer-aided molecular design 20131201 12
Purely structure-based pharmacophores (SBPs) are an alternative method to ligand-based approaches and have the advantage of describing the entire interaction capability of a binding pocket. Here, we present the development of SBPs for topoisomerase I, an anticancer target with an unusual ligand binding pocket consisting of protein and DNA atoms. Different approaches to cluster and select pharmacophore features are investigated, including hierarchical clustering and energy calculations. In additi ...[more]