Ontology highlight
ABSTRACT:
SUBMITTER: Hain E
PROVIDER: S-EPMC4862882 | biostudies-literature | 2016 May
REPOSITORIES: biostudies-literature
Journal of molecular graphics & modelling 20160402
Molecular shape is an important concept in drug design and virtual screening. Shape similarity typically uses either alignment methods, which dynamically optimize molecular poses with respect to the query molecular shape, or feature vector methods, which are computationally less demanding but less accurate. The computational cost of alignment can be reduced by pre-aligning shapes, as is done with the Volumetric-Aligned Molecular Shapes (VAMS) method. Here, we introduce and evaluate fragment orie ...[more]