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

Hokyun Jeon¹, Jin Gyu Lee¹, Wonseok Shin¹, Hyunjun Ji¹, InSuk Joung², Hui Sun Lee³

¹Standigm Inc, 182 Dogok-ro, Gangnam-gu, Seoul, South Korea.

²Standigm Inc, 182 Dogok-ro, Gangnam-gu, Seoul, South Korea. insuk.joung@standigm.com.

³Standigm Inc, 182 Dogok-ro, Gangnam-gu, Seoul, South Korea. huisun.lee@standigm.com.

PubMed PMC DOI PDF

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 framework that combines an evolutionary algorithm for fragment-based chemical space exploration with a clustering-…

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