Year: 2024
Type: preprint
Abstract: Recent advances in generative deep learning have transformed small molecule design, but most methods lack biological systems context, focusing narrowly on specific protein pockets. We introduce a non-differentiable diffusion guidance method that integrates systems biology models, enhancing small molecule generation with pathway context. Using the Bone Morphogenetic Protein (BMP) pathway, we generate small molecules specific to one protein over competing proteins. This method enhances the precision and efficiency of small molecule drug discovery by incorporating systems biology insights into generative models.
Source: arXiv (Cornell University)
Authors: Zaballa, Vincent D., Hui, Elliot E.
Institution: University of California, Irvine
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4403570384