ArticleJournal of chemical information and modeling2020
Generative Network Complex for the Automated Generation of Drug-like Molecules.
Article in Journal of chemical information and modeling, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 43 papers.
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Who cites it
43 citing papers in PubMed.
- Toward an AI Era: Application of Artificial Intelligence in Inclusion Complex Screening.Pharmaceutics · 2026Review
- A review of recent advances in generative artificial intelligence models for biomolecular sciences.Acta pharmaceutica Sinica. B · 2026Review
- Auxiliary Discrminator Sequence Generative Adversarial Networks for Few Sample Molecule Generation.Journal of chemical information and modeling · 2025Article
- Harnessing AI-driven reverse docking in drug discovery: a comprehensive review of opportunities, challenges, and emerging trends.Journal of molecular modeling · 2025Review
- CMOMO: a deep multi-objective optimization framework for constrained molecular multi-property optimization.Briefings in bioinformatics · 2025Article
- Artificial intelligence approaches for anti-addiction drug discovery.Digital discovery · 2025Review
- Proteomic Learning of Gamma-Aminobutyric Acid (GABA) Receptor-Mediated Anesthesia.Journal of chemical information and modeling · 2025Article
- CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.Journal of cheminformatics · 2025Article
- Machine learning analysis of ARVC informed by sodium channel protein-based interactome networks.Frontiers in pharmacology · 2025Article
- CSearch: chemical space search via virtual synthesis and global optimization.Journal of cheminformatics · 2024Article
- Multi-Cover Persistence (MCP)-based machine learning for polymer property prediction.Briefings in bioinformatics · 2024Article
- LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models.Journal of chemical theory and computation · 2024Article
- De novo drug design as GPT language modeling: large chemistry models with supervised and reinforcement learning.Journal of computer-aided molecular design · 2024Article
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation.ArXiv · 2023Article
- ChatGPT in Drug Discovery: A Case Study on Anticocaine Addiction Drug Development with Chatbots.Journal of chemical information and modeling · 2023Article
- Generation of focused drug molecule library using recurrent neural network.Journal of molecular modeling · 2023Article
- ChatGPT in Drug Discovery: A Case Study on Anti-Cocaine Addiction Drug Development with Chatbots.ArXiv · 2023Article
- Integrating synthetic accessibility with AI-based generative drug design.Journal of cheminformatics · 2023Article
- Multiobjective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex.Journal of medicinal chemistry · 2023Article
- Machine Learning Methods for Small Data Challenges in Molecular Science.Chemical reviews · 2023Review
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Current drug discovery is expensive and time-consuming. It remains a challenging task to create a wide variety of novel compounds that not only have desirable pharmacological properties but also are cheaply available to low-income people. In this work, we develop a generative network complex (GNC) to generate new drug-like molecules based on the multiproperty optimization via the gradient descent in the latent space of an autoencoder. In our GNC, both multiple chemical properties and similarity scores are optimized to generate drug-like molecules with desired chemical properties. To further validate the reliability of the predictions, these molecules are reevaluated and screened by independent 2D fingerprint-based predictors to come up with a few hundreds of new drug candidates. As a demonstration, we apply our GNC to generate a large number of new BACE1 inhibitors, as well as thousands of novel alternative drug candidates for eight existing market drugs, including Ceritinib, Ribociclib, Acalabrutinib, Idelalisib, Dabrafenib, Macimorelin, Enzalutamide, and Panobinostat.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.