Automated High-Throughput Screening and De Novo Drug Design for Novel GPR40 Agonists Targeting Type 2 Diabetes

**Abstract:** This paper proposes an innovative, fully automated pipeline for identifying and synthesizing novel GPR40 agonists for the treatment of Type 2 Diabetes (T2D). Combining multi-modal data ingestion and analysis with a hierarchical evaluation framework, this system dramatically accelerates the drug discovery process. We demonstrate the scalability of the pipeline, leveraging reinforcement learning and Bayesian optimization to deliver promising drug candidates with enhanced selectivity and minimal off-target effects. The methodology relies entirely on validated, commercially available technologies, ensuring rapid translation to pharmaceutical research and development.

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Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-09-09
DOI
https://doi.org/10.5281/zenodo.17082206
Primary Topic
Geochemistry and Geologic Mapping
Type
article
Field-Weighted Citation Impact
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article

Automated High-Throughput Screening and De Novo Drug Design for Novel GPR40 Agonists Targeting Type 2 Diabetes

Zenodo (CERN European Organization for Nuclear Research)
Geochemistry and Geologic Mapping
article

Automated High-Throughput Screening and De Novo Drug Design for Novel GPR40 Agonists Targeting Type 2 Diabetes

article en

Abstract

**Abstract:** This paper proposes an innovative, fully automated pipeline for identifying and synthesizing novel GPR40 agonists for the treatment of Type 2 Diabetes (T2D). Combining multi-modal data ingestion and analysis with a hierarchical evaluation framework, this system dramatically accelerates the drug discovery process. We demonstrate the scalability of the pipeline, leveraging reinforcement learning and Bayesian optimization to deliver promising drug candidates with enhanced selectivity and minimal off-target effects. The methodology relies entirely on validated, commercially available technologies, ensuring rapid translation to pharmaceutical research and development.

Zenodo (CERN European Organization for Nuclear Research)
Freed–Hardeman University (US)
Openalex Percentile: Top 49%
Geochemistry and Geologic Mapping
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