{"id":13685006,"url":"https://github.com/yataobian/awesome-DrugAI","last_synced_at":"2025-05-01T00:34:08.922Z","repository":{"id":113031727,"uuid":"387658439","full_name":"yataobian/awesome-DrugAI","owner":"yataobian","description":"Research repo for AI aided drug discovery,   de novo drug development and related topics ","archived":false,"fork":false,"pushed_at":"2022-01-04T03:19:29.000Z","size":20,"stargazers_count":34,"open_issues_count":0,"forks_count":6,"subscribers_count":3,"default_branch":"main","last_synced_at":"2024-10-29T16:57:40.063Z","etag":null,"topics":["ai-aided-drug-discovery","de-novo-drug-design","drug-ai","drug-discovery"],"latest_commit_sha":null,"homepage":"","language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/yataobian.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null}},"created_at":"2021-07-20T03:16:24.000Z","updated_at":"2024-10-13T03:50:53.000Z","dependencies_parsed_at":"2024-01-13T14:38:40.606Z","dependency_job_id":"2144874c-dbd5-4a1c-ba15-c988710b2690","html_url":"https://github.com/yataobian/awesome-DrugAI","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yataobian%2Fawesome-DrugAI","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yataobian%2Fawesome-DrugAI/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yataobian%2Fawesome-DrugAI/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/yataobian%2Fawesome-DrugAI/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/yataobian","download_url":"https://codeload.github.com/yataobian/awesome-DrugAI/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":223912846,"owners_count":17224207,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["ai-aided-drug-discovery","de-novo-drug-design","drug-ai","drug-discovery"],"created_at":"2024-08-02T14:00:42.018Z","updated_at":"2024-11-12T06:31:02.131Z","avatar_url":"https://github.com/yataobian.png","language":null,"funding_links":[],"categories":["Medicine"],"sub_categories":[],"readme":"# awesome-DrugAI\n[![Awesome](https://cdn.rawgit.com/sindresorhus/awesome/d7305f38d29fed78fa85652e3a63e154dd8e8829/media/badge.svg)](https://github.com/sindresorhus/awesome#readme)\n\u003e A comprehensive list of drug AI (AI-aided de novo drug discovery) papers and materials. Will be frequently updated.\n\n\n## Table of Contents\n- [Main Applications](#main-applications)\n- [Papers (Topic-wise, Reverse Chronological Order)](#papers-topic-wise-reverse-chronological-order))\n    - [Virtual screening \u0026 Docking \u0026 Molecular interaction](#virtual-screening--docking--molecular-interaction)\n    - [Molecular dynamics](#molecular-dynamics)\n    - [ADMET prediction](#admet-prediction)\n    - [Protein property prediction](#protein-property-prediction)\n    - [Protein structure prediction](#protein-structure-prediction)\n    - [Protein design](#protein-design)\n    - [Retrosynthetic analysis](#retrosynthetic-analysis)\n    - [Generative chemistry](#generative-chemistry)\n    - [Drug repurposing](#drug-repurposing)\n    - [Antibiotic discovery](#antibiotic-discovery)\n\n\n- [Tutorials \u0026 Talks \u0026 Blogs](#tutorials--talks--blogs)\n- [Open Source Libraries \u0026 Platforms](#open-source-libraries--platforms)\n\n## Main Applications\n\n- [ ] Virtual screening\n- [ ] Protein structure prediction\n- [ ] Retrosynthetic analysis\n- [ ] Generative chemistry\n- [ ] ADMET prediction\n- [ ] Drug repurposing\n\n## Papers (Topic-wise, Reverse Chronological Order)\n\n### Virtual screening \u0026 Docking \u0026 Molecular interaction\n\n- [ ] [Ganea, O. E., Huang, X., Bunne, C., Bian, Y., Barzilay, R., Jaakkola, T., \u0026 Krause, A. (2021). \\\n  Independent SE (3)-Equivariant Models for End-to-End Rigid Protein Docking. arXiv preprint arXiv:2111.07786.](https://arxiv.org/abs/2111.07786)\n\n### Molecular dynamics\n\n\n### ADMET prediction\n\n- [ ] [Rong, Y., Bian, Y., Xu, T., Xie, W., Wei, Y., Huang, W., \u0026 Huang, J. (2020). \\\n Self-supervised graph transformer on large-scale molecular data. NeurIPS 2020.](https://arxiv.org/abs/2007.02835)\n\n\n### Protein property prediction\n\n### Protein structure prediction\n\n- [ ] [Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., ... \u0026 Hassabis, D. (2021). \\\n Highly accurate protein structure prediction with AlphaFold. Nature, 1-11.](https://www.nature.com/articles/s41586-021-03819-2)\n\n- [ ] [Baek, M., DiMaio, F., Anishchenko, I., Dauparas, J., Ovchinnikov, S., Lee, G. R., ... \u0026 Baker, D. (2021). \\\n Accurate prediction of protein structures and interactions using a 3-track network. Science.](https://www.biorxiv.org/content/10.1101/2021.06.14.448402v1.abstract)\n\n\n### Protein design\n\n### Retrosynthetic analysis\n\n### Generative chemistry\n\n- [ ] [Shi, C., Luo, S., Xu, M., \u0026 Tang, J. (2021). \\\n Learning gradient fields for molecular conformation generation. arXiv preprint arXiv:2105.03902.](https://arxiv.org/abs/2105.03902)\n\n- [ ] [Shi, C., Xu, M., Zhu, Z., Zhang, W., Zhang, M., \u0026 Tang, J. (2020). \\\n Graphaf: a flow-based autoregressive model for molecular graph generation. arXiv preprint arXiv:2001.09382.](https://arxiv.org/abs/2001.09382)\n\n\n### Drug repurposing\n\n- [ ] [Pushpakom, S., Iorio, F., Eyers, P. A., Escott, K. J., Hopper, S., Wells, A., ... \u0026 Pirmohamed, M. (2019). \\\n  Drug repurposing: progress, challenges and recommendations. Nature reviews Drug discovery, 18(1), 41-58.](https://www.nature.com/articles/nrd.2018.168/boxes/bx5)\n\n### Antibiotic discovery\n\n- [ ] [Stokes, J. M., Yang, K., Swanson, K., Jin, W., Cubillos-Ruiz, A., Donghia, N. M., ... \u0026 Collins, J. J. (2020).  \\\nA deep learning approach to antibiotic discovery. Cell, 180(4), 688-702.](https://www.sciencedirect.com/science/article/pii/S0092867420301021)\n\n\n\n## Tutorials \u0026 Talks \u0026 Blogs\n\n- [ ] [Jian Tang, Fei Wang, Feixiong Cheng. (2021). \\\nAAAI 2021 Tutorial Artificial Intelligence for Drug Discovery](https://deepgraphlearning.github.io/DrugTutorial_AAAI2021/)\n\n\n## Open Source Libraries \u0026 Platforms\n\n- [ ] [Tencent Holdings Ltd. (2020). \\\nThe iDrug platform.](https://drug.ai.tencent.com/en)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fyataobian%2Fawesome-DrugAI","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fyataobian%2Fawesome-DrugAI","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fyataobian%2Fawesome-DrugAI/lists"}