LIDDIA: Language-based Intelligent Drug Discovery Agent

• URL: http://arxiv.org/abs/2502.13959v1
• Date: Wed, 19 Feb 2025 18:56:12 GMT
• Title: LIDDIA: Language-based Intelligent Drug Discovery Agent
• Authors: Reza Averly, Frazier N. Baker, Xia Ning,
• Abstract summary: LIDDiA is an autonomous agent capable of intelligently navigating the drug discovery process in silico.<n>It can generate molecules meeting key pharmaceutical criteria on over 70% of 30 clinically relevant targets.<n>It can identify promising novel drug candidates on EGFR, a critical target for cancers.
• Score: 0.5325390073522079
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: Drug discovery is a long, expensive, and complex process, relying heavily on human medicinal chemists, who can spend years searching the vast space of potential therapies. Recent advances in artificial intelligence for chemistry have sought to expedite individual drug discovery tasks; however, there remains a critical need for an intelligent agent that can navigate the drug discovery process. Towards this end, we introduce LIDDiA, an autonomous agent capable of intelligently navigating the drug discovery process in silico. By leveraging the reasoning capabilities of large language models, LIDDiA serves as a low-cost and highly-adaptable tool for autonomous drug discovery. We comprehensively examine LIDDiA, demonstrating that (1) it can generate molecules meeting key pharmaceutical criteria on over 70% of 30 clinically relevant targets, (2) it intelligently balances exploration and exploitation in the chemical space, and (3) it can identify promising novel drug candidates on EGFR, a critical target for cancers.

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