title: Flexibility analysis of biomacromolecules with application to computer-aided drug design.
abstract: Flexibility characteristics of biomacromolecules can be efficiently determined down to the atomic level by a graph-theoretical technique as implemented in the FIRST (Floppy Inclusion and Rigid Substructure Topology) and ProFlex software packages. The method has been successfully applied to a series of protein and nucleic acid structures. Here, we describe practical guidelines for setting up and performing a flexibility analysis, discuss current bottlenecks of the approach, and provide sample applications as to how this technique can support computer-aided drug design approaches.
authors.affiliation: Institute of Pharmaceutical and Medicinal Chemistry, Department of Mathematics and Natural Sciences, Heinrich-Heine-University, Düsseldorf, Germany.
authors.forename: Simone
authors.initials: S
authors.lastname: Fulle
authors.forename: Holger
authors.initials: H
authors.lastname: Gohlke
mesh_terms: D017076:Computer-Aided Design; D015195:Drug Design; D008024:Ligands; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D018583:Pliability; D011522:Protons; D012984:Software; D014867:Water / Q000737:chemistry
chemical_list: D008024:Ligands; D046911:Macromolecular Substances; D011522:Protons; D014867:Water