Journal of chemical information and modelingDrug DesignDrug DiscoveryLarge Language ModelsMolecular Docking SimulationSmall Molecule Libraries
MolOrgGPT: De Novo Generation via Large Language Models and Reinforcement Learning.
Pablo Varas Pardo, Oscar Toledano, Guillermo Marcos-Ayuso, David Quesada, Nuria E Campillo
Published: 202610.1021/acs.jcim.5c02400
Abstract
We present a general framework for the de novo design of small molecules with desirable chemical properties, developed to aid the creation of novel chemical entities with potential therapeutic use. The system is built upon a foundational Large Langua…
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