{"id":20693458,"url":"https://github.com/nanxstats/logd74","last_synced_at":"2026-02-28T05:22:19.638Z","repository":{"id":142658953,"uuid":"89318809","full_name":"nanxstats/logd74","owner":"nanxstats","description":"A high-quality hand-curated logD7.4 dataset of 1,130 compounds","archived":false,"fork":false,"pushed_at":"2017-11-23T04:26:12.000Z","size":101,"stargazers_count":20,"open_issues_count":0,"forks_count":9,"subscribers_count":3,"default_branch":"master","last_synced_at":"2025-03-05T22:11:51.820Z","etag":null,"topics":["cheminformatics","chemometrics","dataset","drug-discovery","qsar","qspr"],"latest_commit_sha":null,"homepage":"https://nanx.me/papers/logd.pdf","language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/nanxstats.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2017-04-25T04:52:47.000Z","updated_at":"2025-02-26T11:16:15.000Z","dependencies_parsed_at":null,"dependency_job_id":"229e6cae-ea41-4598-a527-857e98993027","html_url":"https://github.com/nanxstats/logd74","commit_stats":null,"previous_names":[],"tags_count":1,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nanxstats%2Flogd74","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nanxstats%2Flogd74/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nanxstats%2Flogd74/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/nanxstats%2Flogd74/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/nanxstats","download_url":"https://codeload.github.com/nanxstats/logd74/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":242956549,"owners_count":20212454,"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":["cheminformatics","chemometrics","dataset","drug-discovery","qsar","qspr"],"created_at":"2024-11-16T23:26:45.841Z","updated_at":"2026-02-28T05:22:14.617Z","avatar_url":"https://github.com/nanxstats.png","language":null,"funding_links":[],"categories":[],"sub_categories":[],"readme":"# logD\u003csub\u003e7.4\u003c/sub\u003e of 1,130 Compounds \u003cimg src=\"logo.png\" align=\"right\" alt=\"logo\" height=\"180\" width=\"180\" /\u003e\n\nThis repository archives a high-quality hand-curated [lipophilicity dataset](logd74.tsv) that includes the chemical structure (SMILES) of 1,130 organic compounds and their _n_-octanol/buffer solution distribution coefficients at pH 7.4 (logD\u003csub\u003e7.4\u003c/sub\u003e), originally curated by [our paper](http://onlinelibrary.wiley.com/doi/10.1002/cem.2718/full) ([PDF](https://nanx.me/papers/logd.pdf)).\n\n## About logD\u003csub\u003e7.4\u003c/sub\u003e\n\nAs a determinant of several ADME properties, lipophilicity (logD\u003csub\u003e7.4\u003c/sub\u003e) is a key physical property in the development of small molecule oral drugs. This dataset can be applied for method benchmarking in regression modeling, cheminformatics, and chemometrics research.\n\n## Paper Citation\n\nIf you find this dataset useful in your research, please cite our paper:\n\nFormatted citation:\n\nWang, J-B., D-S. Cao, M-F. Zhu, Y-H. Yun, N. Xiao, Y-Z. Liang (2015). _In silico_ evaluation of logD\u003csub\u003e7.4\u003c/sub\u003e and comparison with other prediction methods. _Journal of Chemometrics_, 29(7), 389-398.\n\nBibTeX entry:\n\n```\n@article{logd2015,\n  title={\\textit{In silico} evaluation of $\\text{logD}_{7.4}$ and comparison with other prediction methods},\n  author={Wang, Jian-Bing and Cao, Dong-Sheng and Zhu, Min-Feng and Yun, Yong-Huan and Xiao, Nan and Liang, Yi-Zeng},\n  journal={Journal of Chemometrics},\n  volume={29},\n  number={7},\n  pages={389--398},\n  year={2015},\n  publisher={Wiley Online Library}\n}\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnanxstats%2Flogd74","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fnanxstats%2Flogd74","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fnanxstats%2Flogd74/lists"}