# Multi-objective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex

arXiv: https://arxiv.org/abs/2306.07484 · HTML: https://mlsanity.com/paper/2306.07484/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 10 of its 49 references that are in the map.
- First posted on arXiv 13 Jun 2023.

## Builds on (most cited first, 10 of 10)

- [Automatic chemical design using a data-driven continuous representation of molecules](https://mlsanity.com/paper/1610.02415/) (2016)
- [Score-based Generative Modeling in Latent Space](https://mlsanity.com/paper/2106.05931/) (2021)
- [DiGress: Discrete Denoising diffusion for graph generation](https://mlsanity.com/paper/2209.14734/) (2022)
- [Permutation Invariant Graph Generation via Score-Based Generative Modeling](https://mlsanity.com/paper/2003.00638/) (2020)
- [Structure-based Drug Design with Equivariant Diffusion Models](https://mlsanity.com/paper/2210.13695/) (2022)
- [Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design](https://mlsanity.com/paper/2210.05274/) (2022)
- [GraphGDP: Generative Diffusion Processes for Permutation Invariant Graph Generation](https://mlsanity.com/paper/2212.01842/) (2022)
- [A Survey on Graph Diffusion Models: Generative AI in Science for Molecule, Protein and Material](https://mlsanity.com/paper/2304.01565/) (2023)
- [Quantum Machine Learning Framework for Virtual Screening in Drug Discovery: a Prospective Quantum Advantage](https://mlsanity.com/paper/2204.04017/) (2022)
- [Towards Better Opioid Antagonists Using Deep Reinforcement Learning](https://mlsanity.com/paper/2004.04768/) (2020)

## Abstract (arXiv)

Opioid Use Disorder (OUD) has emerged as a significant global public health issue, with complex multifaceted conditions. Due to the lack of effective treatment options for various conditions, there is a pressing need for the discovery of new medications. In this study, we propose a deep generative model that combines a stochastic differential equation (SDE)-based diffusion modeling with the latent space of a pretrained autoencoder model. The molecular generator enables efficient generation of molecules that are effective on multiple targets, specifically the mu, kappa, and delta opioid receptors. Furthermore, we assess the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the generated molecules to identify drug-like compounds. To enhance the pharmacokinetic properties of some lead compounds, we employ a molecular optimization approach. We obtain a diverse set of drug-like molecules. We construct binding affinity predictors by integrating molecular fingerprints derived from autoencoder embeddings, transformer embeddings, and topological Laplacians with advanced machine learning algorithms. Further experimental studies are needed to evaluate the pharmacological effects of these drug-like compounds for OUD treatment. Our machine learning platform serves as a valuable tool in designing and optimizing effective molecules for addressing OUD.