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Journal Articles Journal of Cheminformatics Year : 2021

ProLIF: a library to encode molecular interactions as fingerprints

Cédric Bouysset
Sébastien Fiorucci

Abstract

Abstract Interaction fingerprints are vector representations that summarize the three-dimensional nature of interactions in molecular complexes, typically formed between a protein and a ligand. This kind of encoding has found many applications in drug-discovery projects, from structure-based virtual-screening to machine-learning. Here, we present ProLIF, a Python library designed to generate interaction fingerprints for molecular complexes extracted from molecular dynamics trajectories, experimental structures, and docking simulations. It can handle complexes formed of any combination of ligand, protein, DNA, or RNA molecules. The available interaction types can be fully reparametrized or extended by user-defined ones. Several tutorials that cover typical use-case scenarios are available, and the documentation is accompanied with code snippets showcasing the integration with other data-analysis libraries for a more seamless user-experience. The library can be freely installed from our GitHub repository ( https://github.com/chemosim-lab/ProLIF ).

Dates and versions

hal-03599131 , version 1 (06-03-2022)

Identifiers

Cite

Cédric Bouysset, Sébastien Fiorucci. ProLIF: a library to encode molecular interactions as fingerprints. Journal of Cheminformatics, 2021, 13 (1), pp.72. ⟨10.1186/s13321-021-00548-6⟩. ⟨hal-03599131⟩
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