A survey of quantitative descriptions of molecular structure

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

Numerical characterization of molecular structure is a first step in many computational analysis of chemical structure data. These numerical representations, termed descriptors, come in many forms, ranging from simple atom counts and invariants of the molecular graph to distribution of properties, such as charge, across a molecular surface. In this article we first present a broad categorization of descriptors and then describe applications and toolkits that can be employed to evaluate them. We highlight a number of issues surrounding molecular descriptor calculations such as versioning and reproducibility and describe how some toolkits have attempted to address these problems.
Original languageEnglish
Pages (from-to)1946-1956
Number of pages11
JournalCurrent Topics in Medicinal Chemistry
Volume12
Issue number18
DOIs
Publication statusPublished - Sep 2012

Keywords

  • Descriptor
  • QSAR
  • toolkit
  • predictive model
  • GLASS-TRANSITION TEMPERATURES
  • AMINO-ACID DESCRIPTORS
  • SURFACE-AREA
  • AUTO-CORRELATION
  • PREDICTION
  • ENVIRONMENT
  • PROPERTY
  • INDEXES
  • SET

Cite this