An Overview of Molecular Modeling for Drug Discovery with Specific Illustrative Examples of Applications

Molecules. 2019 Apr 30;24(9):1693. doi: 10.3390/molecules24091693.

Abstract

In this paper we review the current status of high-performance computing applications in the general area of drug discovery. We provide an introduction to the methodologies applied at atomic and molecular scales, followed by three specific examples of implementation of these tools. The first example describes in silico modeling of the adsorption of small molecules to organic and inorganic surfaces, which may be applied to drug delivery issues. The second example involves DNA translocation through nanopores with major significance to DNA sequencing efforts. The final example offers an overview of computer-aided drug design, with some illustrative examples of its usefulness.

Keywords: DNA sequencing; biomaterial; drug discovery; molecular modeling.

Publication types

  • Review

MeSH terms

  • Algorithms
  • Computer-Aided Design
  • Drug Design
  • Drug Discovery* / methods
  • Genomics / methods
  • Models, Molecular*
  • Models, Theoretical
  • Molecular Docking Simulation
  • Molecular Dynamics Simulation
  • Nanopores
  • Organic Chemicals / chemistry
  • Sequence Analysis, DNA
  • Structure-Activity Relationship

Substances

  • Organic Chemicals