2D SIFt: a matrix of ligand-receptor interactions

Journal of Cheminformatics

Andrzej J. Bojarski¹  Rafał Kurczab¹  Stefan Mordalski¹  Igor Podolak²  Agnieszka Wojtuch² 

[1] Department of Medicinal Chemistry, Maj Institute of Pharmacology Polish Academy of Sciences;Faculty of Mathematics and Computer Science, Jagiellonian University;

关键词: Structural Interaction Fingerprints;    Ligand-receptor interactions;    Fingerprints;   

DOI  :  10.1186/s13321-021-00545-9

来源: DOAJ

【 摘 要 】

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 .

【 授权许可】

Unknown