Development of a protein-ligand extended connectivity (PLEC) fingerprint and its application for binding affinity predictions.

Journal: Bioinformatics (Oxford, England)
Published Date: Apr 15, 2019

Abstract

MOTIVATION: Fingerprints (FPs) are the most common small molecule representation in cheminformatics. There are a wide variety of FPs, and the Extended Connectivity Fingerprint (ECFP) is one of the best-suited for general applications. Despite the overall FP abundance, only a few FPs represent the 3D structure of the molecule, and hardly any encode protein-ligand interactions.

Authors

  • Maciej Wójcikowski
    Institute of Biochemistry and Biophysics PAS, Warsaw, Poland.
  • Michał Kukiełka
    Faculty of Mathematics, Informatics, and Mechanics, University of Warsaw, Banacha 2, Warsaw, Poland.
  • Marta M Stepniewska-Dziubinska
    Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Warsaw, Poland.
  • Pawel Siedlecki
    Institute of Biochemistry and Biophysics, Polish Academy of Sciences, Warsaw, Poland.

Keywords

External Resources

Popular Topics
Recent Journals