Peptide-based drug design using generative AI

Srinivasan Ekambaram, Nikolay V. Dokholyan

Chemical Communications 2025 article cited by 38

importance 7/10 ai assisted Computational Drug Discovery Methods peptide drug discovery stage: research

Designing peptide-based drugs is slow and hindered by poor solubility, immunogenicity, toxicity and bioavailability.

Peptide therapeutics offer high-specificity treatments, but discovery timelines traditionally stretch over years.

Reviews how generative AI (structure prediction, generative design, interaction modelling) combined with peptide chemistry and autonomous synthesis accelerates discovery.

Discovery timelines reduced from years to months (field-level claim, no specific benchmark)

Survey evidence that AI plus chemistry considerably accelerates peptide drug design.

Venue Chemical Communications
Published 2025
Work type article
Authors Srinivasan Ekambaram, Nikolay V. Dokholyan
Citations 38 (OpenAlex, at import time)
References 204
Model or method graph neural networks, transformers, diffusion models
Organization not stated in source
Primary source https://doi.org/10.1039/d5cc04998a
Open access hybrid
Keywords generative AI, peptide therapeutics, drug design, deep learning, diffusion models
7 / 10

significant — thousands to millions affected

Abstract states AI plus chemistry cut peptide drug discovery timelines from years to months, with growing approved peptide drugs for metabolic disorders, oncology, imaging—major industry-scale impact.

Basis: stated. The source itself states the scale. Stated scale: discovery timelines reduced from years to months. Method and limits.

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