ArticleJournal of cheminformatics2021
ProLIF: a library to encode molecular interactions as fingerprints.
Article in Journal of cheminformatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 210 papers.
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Who cites it
210 citing papers in PubMed.
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- A resource-efficient structure-based workflow for fragment progression enables parallel hit discovery and validation of functionally diverse modulators of NCS-1 protein-protein interactions.Chemical science · 2026Article
- Investigation of the In Vitro and In Silico Anticancer Potential of Novel 4-Arylthiazole-Hydrazone Derivatives.Chemical biology & drug design · 2026Article
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- Computational Investigation of Cinnamon Phytochemicals Targeting Key Cancer Signaling Pathways: Molecular Docking, ADMET and Molecular Dynamics Simulations Analysis.Current issues in molecular biology · 2026Article
- EasyDock 1.3: An Automated Pipeline for Molecular Docking.Journal of chemical information and modeling · 2026Article
- Risk-Aware Computational Prioritization and Validation Route Design for Medicine-Food Homology Plant Compounds in a Parkinson's Disease Context.Biotech (Basel (Switzerland)) · 2026Article
- ARG128-associated recognition of nobiletin by BACE1 revealed by triplicate molecular dynamics, MM-GBSA, and residue-level decomposition.Molecular diversity · 2026Article
- M2-PRNet: multi-scale and multi-modal learning for protein-RNA binding affinity prediction.Bioinformatics (Oxford, England) · 2026Article
- Validated virtual screening models for identifying allosteric inhibitors of ATP-citrate lyase: the role of docking scores and protein-ligand interaction similarity in hit selection.Molecular diversity · 2026Article
- Structural insights enable drug discovery for the neuronal NBCn2 carbonate transporter.Nature communications · 2026Article
- Quantum Reactivity-Guided Optimization of ATP-Competitive Ligands through Multiscale Simulation.ACS physical chemistry Au · 2026Article
150 more citing papers are in PubMed but not listed here.
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Authors and funding
2 authors.
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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 ).
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