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Alan Nafiiev

dblp:342/7776 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 2 heaviest of 2, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › structural bioinformatics › ligand binding site analysis
binding pocket prediction
0.912025
Leveraging large language models for literature-driven prioritization of protein binding pockets · Bioinform. 2025
Bioinformatics and computational biology
drug discovery
0.312025
Leveraging large language models for literature-driven prioritization of protein binding pockets · Bioinform. 2025

Methods — techniques the papers use, named apart from their topics

large language model · 0.9geometric pocket detection · 0.9fpocket · 0.9
YearPublicationVenuePosition
2025 Leveraging large language models for literature-driven prioritization of protein binding pockets
abstract
MOTIVATION: Accurately identifying and prioritizing protein binding pockets is a foundational element of small-molecule drug discovery. Defining these known pockets currently relies on a laborious manual process of extracting key residue data from selected publications, reconciling inconsistent terminology, and independently computing volumetric representations. This manual curation to ensure biological relevance is time-consuming, error-prone, and represents a major bottleneck for efficient, high-throughput drug discovery. RESULTS: We present a novel approach for the identification and prioritization of protein binding pockets for small molecules by combining geometric pocket detection with large language models (LLMs). Our method leverages Fpocket to generate candidate pockets, which are then validated against published experimental data extracted from research articles using LLM with a series of prompts fine-tuned to identify and extract residue-level information associated with experimentally confirmed binding sites. We developed a curated benchmark dataset of diverse proteins and associated literature to train and evaluate the LLM's performance in paper relevance assessment and pocket extraction. AVAILABILITY AND IMPLEMENTATION: The developed benchmark dataset and methodology are freely available at the GitHub repository (https://github.com/receptor-ai/LLM-benchmark-dataset) and Zenodo (DOI: 10.5281/zenodo.15798647).
Roman Stratiichuk, Mykola Melnychenko, Ihor Koleiev, Taras Voitsitskyi, Vladyslav Husak, Nazar Shevchuk, Zakhar Ostrovsky, Volodymyr G. Bdzhola, Semen O. Yesylevskyy, Serhii Starosyla, Alan Nafiiev
Bioinform.11