Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration

J Chem Inf Model. 2019 Nov 25;59(11):4625-4635. doi: 10.1021/acs.jcim.9b00571. Epub 2019 Oct 25.

Abstract

Molecular fingerprints are an efficient and widely used method for similarity-driven virtual screening. Most fingerprint methods can be distinguished by the class of structural features considered. The Connected Subgraph Fingerprint (CSFP) overcomes this limitation and regards all structural features of a compound. This results in a more complete feature space and high adaptive potential to certain application scenarios. The novel descriptor surpasses widely used fingerprint methods in some cases and opens the way for topological search in combinatorial fragment spaces.

Publication types

  • Research Support, N.I.H., Intramural

MeSH terms

  • Algorithms
  • Anti-Bacterial Agents / chemistry
  • Computer Graphics
  • Drug Design
  • Models, Chemical*
  • Molecular Structure
  • Pharmaceutical Preparations / chemistry*
  • Sulfamerazine / chemistry
  • Sulfonamides / chemistry

Substances

  • Anti-Bacterial Agents
  • Pharmaceutical Preparations
  • Sulfonamides
  • Sulfamerazine