{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/pgmg-a-pharmacophore-guided-deep-learning","title":"PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation","arxiv_id":"2207.00821","date":"2022-07-02","proceeding":null,"authors":["Huimin Zhu","Renyi Zhou","Jing Tang","Min Li"],"abstract":"The rational design of novel molecules with desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. Here, we propose PGMG, a pharmacophore-guided deep learning approach for bioactivate molecule generation. Through the guidance of pharmacophore, PGMG provides a flexible strategy to generate bioactive molecules with structural diversity in various scenarios using a trained variational autoencoder. We show that PGMG can generate molecules matching given pharmacophore models while maintaining a high level of validity, uniqueness, and novelty. In the case studies, we demonstrate the application of PGMG to generate bioactive molecules in ligand-based and structure-based drug de novo design, as well as in lead optimization scenarios. Overall, the flexibility and effectiveness of PGMG make it a useful tool for accelerating the drug discovery process.","url_abs":"https://arxiv.org/abs/2207.00821v1","url_pdf":"https://arxiv.org/pdf/2207.00821v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"pgmg-a-pharmacophore-guided-deep-learning","repo_url":"https://github.com/csubiogroup/pgmg","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":"diversity","task_name":"Diversity"},{"task_slug":"drug-discovery","task_name":"Drug Discovery"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}