2023
DOI: 10.1021/acs.jmedchem.3c01053
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Multiobjective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex

Hongsong Feng,
Rui Wang,
Chang-Guo Zhan
et al.

Abstract: Opioid use disorder (OUD) has emerged as a significant global public health issue, necessitating the discovery of new medications. In this study, we propose a deep generative model that combines a stochastic differential equation (SDE)-based diffusion model with a pretrained autoencoder. The molecular generator enables efficient generation of molecules that target multiple opioid receptors, including mu, kappa, and delta. Additionally, we assess the ADMET (absorption, distribution, metabolism, excretion, and t… Show more

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