Rational Prediction with Molecular Dynamics for Hit Identification

  • E. Nichols S
  • V. Swift R
  • E. Amaro R
  • 34

    Readers

    Mendeley users who have this article in their library.
  • 19

    Citations

    Citations of this article.

Abstract

Although the motions of proteins are fundamental for their function, for pragmatic reasons, the consideration of protein elasticity has traditionally been neglected in drug discovery and design. This review details protein motion, its relevance to biomolecular interactions and how it can be sampled using molecular dynamics simulations. Within this context, two major areas of research in structure-based prediction that can benefit from considering protein flexibility, binding site detection and molecular docking, are discussed. Basic classification metrics and statistical analysis techniques, which can facilitate performance analysis, are also reviewed. With hardware and software advances, molecular dynamics in combination with traditional structure-based prediction methods can potentially reduce the time and costs involved in the hit identification pipeline.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • Sara E. Nichols

  • Robert V. Swift

  • Rommie E. Amaro

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free