{"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/novomol-recurrent-neural-network-for-orally","title":"NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα Receptor","arxiv_id":"2312.01527","date":"2023-12-03","proceeding":null,"authors":["Ishir Rao"],"abstract":"Longer timelines and lower success rates of drug candidates limit the productivity of clinical trials in the pharmaceutical industry. Promising de novo drug design techniques help solve this by exploring a broader chemical space, efficiently generating new molecules, and providing improved therapies. However, optimizing for molecular characteristics found in approved oral drugs remains a challenge, limiting de novo usage. In this work, we propose NovoMol, a novel de novo method using recurrent neural networks to mass-generate drug molecules with high oral bioavailability, increasing clinical trial time efficiency. Molecules were optimized for desirable traits and ranked using the quantitative estimate of drug-likeness (QED). Generated molecules meeting QED's oral bioavailability threshold were used to retrain the neural network, and, after five training cycles, 76% of generated molecules passed this strict threshold and 96% passed the traditionally used Lipinski's Rule of Five. The trained model was then used to generate specific drug candidates for the cancer-related PDGFR{\\alpha} receptor and 44% of generated candidates had better binding affinity than the current state-of-the-art drug, Imatinib (with a receptor binding affinity of -9.4 kcal/mol), and the best-generated candidate at -12.9 kcal/mol. NovoMol provides a time/cost-efficient AI-based de novo method offering promising drug candidates for clinical trials.","url_abs":"https://arxiv.org/abs/2312.01527v1","url_pdf":"https://arxiv.org/pdf/2312.01527v1.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":"novomol-recurrent-neural-network-for-orally","repo_url":"https://github.com/ishirraov/novomol","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[{"task_slug":"drug-design","task_name":"Drug Design"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}