mlsanityData to 7 Oct 2026

Hybrid Generative AI for De Novo Design of Co-Crystals with Enhanced Tabletability

arXiv 2410.17005 ↗First posted 22 Oct 2024cs.AIcited by 0

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Abstract (arXiv)

Co-crystallization is an accessible way to control physicochemical characteristics of organic crystals, which finds many biomedical applications. In this work, we present Generative Method for Co-crystal Design (GEMCODE), a novel pipeline for automated co-crystal screening based on the hybridization of deep generative models and evolutionary optimization for broader exploration of the target chemical space. GEMCODE enables fast de novo co-crystal design with target tabletability profiles, which is crucial for the development of pharmaceuticals. With a series of experimental studies highlighting validation and discovery cases, we show that GEMCODE is effective even under realistic computational constraints. Furthermore, we explore the potential of language models in generating co-crystals. Finally, we present numerous previously unknown co-crystals predicted by GEMCODE and discuss its potential in accelerating drug development.

Key facts. No citing papers in the map yet (data through 7 Oct 2026). Builds on 27 of its 121 references that are in the map. First posted on arXiv 22 Oct 2024.

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27 of 121 references.

References · 27

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15 more
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