STELLA provides a drug design framework enabling extensive fragment-level chemical space exploration and balanced multi-parameter optimization

STELLA provides a drug design framework enabling extensive fragment-level chemical space exploration and balanced multi-parameter optimization

Abstract In drug discovery, identifying molecules with desired pharmacological properties remains challenging, as conventional methods often rely on exhaustive trial-and-error and limited exploration of chemical space. Here, we present STELLA, a metaheuristics-based generative molecular design frame...

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Bibliographic Details
Main Authors: Hokyun Jeon, Jin Gyu Lee, Wonseok Shin, Hyunjun Ji, InSuk Joung, Hui Sun Lee
Format: Article
Language:English
Published: Nature Portfolio 2025-08-01
Series:Scientific Reports
Subjects:
Multi-parameter optimization
Deep learning
Drug discovery
Chemical space exploration
Evolutionary algorithm
Online Access:https://doi.org/10.1038/s41598-025-12685-1
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https://doi.org/10.1038/s41598-025-12685-1

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