Impact of Molecular Descriptors on Computational Models

Francesca Grisoni, Viviana Consonni, Roberto Todeschini

Research output: Chapter in Book/Report/Conference proceedingChapterAcademicpeer-review

25 Citations (SciVal)


Molecular descriptors encode a wide variety of molecular information and have become the support of many contemporary chemoinformatic and bioinformatic applications. They grasp specific molecular features (e.g., geometry, shape, pharmacophores, or atomic properties) and directly affect computational models, in terms of outcome, performance, and applicability. This chapter aims to illustrate the impact of different molecular descriptors on the structural information captured and on the perceived chemical similarity among molecules. After introducing the fundamental concepts of molecular descriptor theory and application, a step-by-step retrospective virtual screening procedure guides users through the fundamental processing steps and discusses the impact of different types of molecular descriptors.

Original languageEnglish
Title of host publicationMethods in Molecular Biology
PublisherHumana Press
Number of pages39
Publication statusPublished - 2018
Externally publishedYes

Publication series

NameMethods in Molecular Biology
ISSN (Print)1064-3745

Bibliographical note

Publisher Copyright:
© 2018, Springer Science+Business Media, LLC, part of Springer Nature.


  • Chemical space
  • Distance measure
  • Mathematical chemistry
  • Molecular descriptors
  • Molecular similarity
  • Similarity search
  • Virtual screening
  • Combinatorial Chemistry Techniques/methods
  • Humans
  • Models, Molecular
  • Computational Biology/methods
  • Algorithms
  • Computer Simulation
  • Drug Design


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