SilicoPharm
Polypharmacological in silico screening platform for the next generation drugs

Publication

S. Mordalski , A. Wojtuch , I. Podolak , R. Kurczab , and A. J. Bojarski
2D SIFt: a matrix of ligand-receptor interactions
Journal of Cheminformatics, 13, 66, 2021
fingerprints ligand-receptor interactions structural interaction fingerprints
URL, DOI , RIS, BibTex

Abstract

Depicting a ligand-receptor complex via Interaction Fingerprints has been shown to be both a viable data visualization and an analysis tool. The spectrum of its applications ranges from simple visualization of the binding site through analysis of molecular dynamics runs, to the evaluation of the homology models and virtual screening. Here we present a novel tool derived from the Structural Interaction Fingerprints providing a detailed and unique insight into the interactions between receptor and specific regions of the ligand (grouped into pharmacophore features) in the form of a matrix, a 2D-SIFt descriptor. The provided implementation is easy to use and extends the python library, allowing the generation of interaction matrices and their manipulation (reading and writing as well as producing the average 2D-SIFt). The library for handling the interaction matrices is available via repository http://bitbucket.org/zchl/sift2d .

Reference

@article{Mordalski2021,
  author = "S. Mordalski and A. Wojtuch and I. Podolak and R. Kurczab and A. J. Bojarski",
  title = "2D SIFt: a matrix of ligand-receptor interactions",
  year = 2021,
  journal = "Journal of Cheminformatics",
  publisher = "Springer International Publishing",
  volume = 13,
  pages = "66",
  keywords = "fingerprints, ligand-receptor interactions, structural interaction fingerprints",
  doi = "10.1186/s13321-021-00545-9",
  url = "https://doi.org/10.1186/s13321-021-00545-9https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00545-9"
}