Ontology highlight
ABSTRACT:
SUBMITTER: Pacholczyk M
PROVIDER: S-EPMC3117400 | biostudies-literature | 2011 Jun
REPOSITORIES: biostudies-literature
Pacholczyk Marcin M Kimmel Marek M
Journal of computational biology : a journal of computational molecular cell biology 20101120 6
Analysis of protein/small molecule interactions is crucial in the discovery of new drug candidates and lead structure optimization. Small biomolecules (ligands) are highly flexible and may adopt numerous conformations upon binding to the protein. Using computer simulations instead of sophisticated laboratory procedures may significantly reduce cost of some stages of drug development. Inspired by probabilistic path planning in robotics, stochastic roadmap methodology can be regarded as a very int ...[more]