{"id":2676,"date":"2025-06-05T14:29:08","date_gmt":"2025-06-05T05:29:08","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=2676"},"modified":"2025-06-19T10:37:09","modified_gmt":"2025-06-19T01:37:09","slug":"aizynthfinder_retrosynthesis","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2025\/06\/05\/aizynthfinder_retrosynthesis\/","title":{"rendered":"AiZynthFinder\u306b\u3088\u308b\u9006\u5408\u6210\u89e3\u6790"},"content":{"rendered":"\n<p>\u7406\u8ad6\u5275\u85ac\u7814\u7a76\u6240\u306e\u91d1\u5b50\u4fe1\u4eba\u3067\u3059\u3002<br>\u4eca\u56de\u306f\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u306e\u9006\u5408\u6210\u89e3\u6790\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306eAiZynthFinder\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002\u9006\u5408\u6210\u89e3\u6790\u3068\u306f\u3042\u308b\u5316\u5408\u7269\u3092\u5408\u6210\u3059\u308b\u3068\u304d\u306b\u3001\u3069\u3093\u306a\u53cd\u5fdc\u3092\u7528\u3044\u3066\u3069\u3093\u306a\u539f\u6599\u3092\u4f7f\u3048\u3070\u3044\u3044\u306e\u304b\u3068\u3044\u3046\u8003\u3048\u65b9\u3067\u3001\u6709\u6a5f\u5408\u6210\u5316\u5b66\u306b\u304a\u3044\u3066\u975e\u5e38\u306b\u91cd\u8981\u306a\u6982\u5ff5\u306b\u306a\u308a\u307e\u3059\u3002\u30a8\u30ec\u30ac\u30f3\u30c8\u306a\u9006\u5408\u6210\u89e3\u6790\u304c\u3067\u304d\u308c\u3070\u3001\u76ee\u7684\u3068\u3059\u308b\u5316\u5408\u7269\u3092\u7c21\u5358\u306b\u5b89\u4fa1\u306b\u5408\u6210\u3067\u304d\u308b\u308f\u3051\u3067\u3059\u304b\u3089\u3001\u5275\u85ac\u3084\u6750\u6599\u5316\u5b66\u306b\u3082\u5bc6\u63a5\u306b\u304b\u304b\u308f\u3063\u3066\u304d\u307e\u3059\u3002<br><br>\u53c2\u8003\u8ad6\u6587<br>AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning<br>(Samuel Genheden; Amol Thakkar; Veronika Chadimov\u00e1; Jean-Louis Reymond; Ola Engkvist; Esben Bjerrum. <em>Journal of Cheminformatics<\/em>, <strong>2020<\/strong>, <em>12<\/em>, 70.)<br><a href=\"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-020-00472-1\">https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-020-00472-1<\/a><br>AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application<br>(Lakshidaa Saigiridharan; Alan Kai Hassen; Helen Lai; Paula Torren-Peraire; Ola Engkvist; Samuel Genheden. <em>Journal of Cheminformatics<\/em>, <strong>2024<\/strong>, <em>16<\/em>, 57.)<br><a href=\"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-024-00860-x\">https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-024-00860-x<\/a><br><br>\u52d5\u4f5c\u74b0\u5883<br>Intel Core i7-1265U<br>Windows 11 Pro<br>conda 25.3.1<br><br>\u9006\u5408\u6210\u89e3\u6790\u306f\u6709\u6a5f\u5408\u6210\u306e\u5927\u5bb6\u3067\u3042\u308bElias Corey\u304c\u63d0\u5531\u3057\u305f\u6982\u5ff5\u3067\u3042\u308a\u3001\u305d\u306e\u529f\u7e3e\u304b\u30891990\u5e74\u306b\u30ce\u30fc\u30d9\u30eb\u5316\u5b66\u8cde\u3092\u53d7\u8cde\u3057\u3066\u3044\u307e\u3059\u3002\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u306b\u3088\u308b\u9006\u5408\u6210\u89e3\u6790\u306e\u8a66\u307f\u306f\u5f53\u6642\u304b\u3089\u884c\u308f\u308c\u3066\u304a\u308a\u3001Corey\u3089\u306f1971\u5e74\u306bLHASA\uff08Logic and Heuristics Applied to Synthetic Analysis\uff09\u3068\u3044\u3046\u30d7\u30ed\u30b0\u30e9\u30e0\u3092\u958b\u767a\u3057\u3066\u3044\u307e\u3059\u3002\u4eca\u56de\u7d39\u4ecb\u3059\u308bAiZynthFinder\u306f\u30a2\u30b9\u30c8\u30e9\u30bc\u30cd\u30ab\u793e\u306e\u30b0\u30eb\u30fc\u30d7\u304c\u958b\u767a\u3057\u305f\u9006\u5408\u6210\u89e3\u6790\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3067\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6728\u63a2\u7d22\u3068\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3092\u7528\u3044\u305f\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0\u306b\u3088\u308b\u89e3\u6790\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">AiZynthFinder\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb<\/h2>\n\n\n\n<p>Python\u306e\u4eee\u60f3\u74b0\u5883\u3092\u4f5c\u6210\u3057\u3001AiZynthFinder\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u307e\u3059\u3002<br>\u4e00\u90e8\u306e\u30d1\u30c3\u30b1\u30fc\u30b8\u306fC++\u3067\u66f8\u304b\u308c\u3066\u3044\u308b\u306e\u3067\u3001Windows\u306e\u5834\u5408\u306fVisual Studio\uff08<a href=\"https:\/\/visualstudio.microsoft.com\/ja\/downloads\/\">https:\/\/visualstudio.microsoft.com\/ja\/downloads\/<\/a>\uff09\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u304c\u5fc5\u8981\u3067\u3059\u3002<br>\u307e\u305fpip\u306e\u30d0\u30fc\u30b8\u30e7\u30f3\u304c\u6700\u65b0\u306e\u5834\u5408\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u306b\u30a8\u30e9\u30fc\u304c\u3067\u307e\u3059\u306e\u3067\u30c0\u30a6\u30f3\u30b0\u30ec\u30fc\u30c9\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ conda create \"python&gt;=3.9,&lt;3.11\" -n aizynth-env\n$ conda activate aizynth-env\n$ python -m pip install --upgrade pip==23.3\n$ python -m pip install aizynthfinder&#091;all]<\/code><\/pre>\n\n\n\n<p>\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u304c\u5b8c\u4e86\u3057\u305f\u3089\u5b66\u7fd2\u6e08\u307f\u30e2\u30c7\u30eb\u3068\u30b9\u30c8\u30c3\u30af\u30b3\u30ec\u30af\u30b7\u30e7\u30f3\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ download_public_data .<\/code><\/pre>\n\n\n\n<p>config.yml\u304c\u4f5c\u6210\u3055\u308c\u308c\u3070\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u306f\u5b8c\u4e86\u3067\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">AiZynthFinder\u306e\u5b9f\u884c<\/h2>\n\n\n\n<p>AiZynthFinder\u306fCUI\u3067\u306e\u5b9f\u884c\u3068\u3001Jupyter Notebook\u4e0a\u3067\u306eGUI\u3067\u306e\u5b9f\u884c\u304c\u63d0\u4f9b\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u4eca\u56de\u306fCUI\u3067\u306e\u5b9f\u884c\u4f8b\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002<br>\u76ee\u7684\u5316\u5408\u7269\u306eSMILES\u3092smiles.txt\u306b\u4f5c\u6210\u3057\u307e\u3059\u3002\u4f8b\u3068\u3057\u3066\u6d88\u708e\u93ae\u75db\u5264\u306e\u30bb\u30ec\u30b3\u30ad\u30b7\u30d6\uff08O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N\uff09\u3092\u9006\u5408\u6210\u89e3\u6790\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>$ aizynthcli --config config.yml --smiles smiles.txt\n\nLoading template-based expansion policy model from C:\\Users\\user\\uspto_model.onnx to uspto\nLoading templates from C:\\Users\\user\\uspto_templates.csv.gz to uspto\nLoading template-based expansion policy model from C:\\Users\\user\\uspto_ringbreaker_model.onnx to ringbreaker\nLoading templates from C:\\Users\\user\\uspto_ringbreaker_templates.csv.gz to ringbreaker\nLoading filter policy model from C:\\Users\\user\\uspto_filter_model.onnx to uspto\nLoading stock from InMemoryInchiKeyQuery to zinc\nSelected as stock: zinc\nCompounds in stock: 17422831\nSelected as expansion policy: uspto\nSelected as filter policy: uspto\nDone with O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N in 71.9 s and is solved\nOutput saved to output.json.gz<\/code><\/pre>\n\n\n\n<p>\u89e3\u6790\u7d50\u679c\u306foutput.json.gz\u306b\u51fa\u529b\u3055\u308c\u307e\u3059\u3002\u51fa\u529b\u7d50\u679c\u306e\u30d3\u30b8\u30e5\u30a2\u30e9\u30a4\u30ba\u306f\u516c\u5f0f\u30c9\u30ad\u30e5\u30e1\u30f3\u30c8\u306b\u8a18\u8f09\u3055\u308c\u3066\u3044\u308bPython\u30b9\u30af\u30ea\u30d7\u30c8\u3092\u4fdd\u5b58\u3057\u3001\u5b9f\u884c\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code>import pandas as pd\nfrom aizynthfinder.reactiontree import ReactionTree\n\ndata = pd.read_json(\"output.json.gz\", orient=\"table\")\nall_trees = data.trees.values &nbsp;# This contains a list of all the trees for all the compounds\ntrees_for_first_target = all_trees&#091;0]\n\nfor itree, tree in enumerate(trees_for_first_target):\n&nbsp; &nbsp; imagefile = f\"route{itree:03d}.png\"\n&nbsp; &nbsp; ReactionTree.from_dict(tree).to_image().save(imagefile)<\/code><\/pre>\n\n\n\n<p>\u5b9f\u884c\u3059\u308b\u3068\u89e3\u6790\u7d50\u679c\u304cpng\u30d5\u30a1\u30a4\u30eb\u3067\u51fa\u529b\u3055\u308c\u307e\u3059\u3002\u4eca\u56de\u306f5\u3064\u306e\u7d50\u679c\u304c\u51fa\u529b\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"705\" height=\"382\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2025\/06\/route000.png\" alt=\"\" class=\"wp-image-2688\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2025\/06\/route000.png 705w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2025\/06\/route000-300x163.png 300w\" sizes=\"auto, (max-width: 705px) 100vw, 705px\" \/><\/figure>\n\n\n\n<p>1\u3064\u76ee\u306e\u7d50\u679c\u3067\u306f\u5b9f\u969b\u306e\u5408\u6210\u7d4c\u8def\u3067\u3042\u308b\u03b2-\u30b8\u30b1\u30c8\u30f3\u3068\u30d2\u30c9\u30e9\u30b8\u30f3\u306e\u8131\u6c34\u7e2e\u5408\u53cd\u5fdc\u304c\u793a\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"716\" height=\"374\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2025\/06\/route003.png\" alt=\"\" class=\"wp-image-2689\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2025\/06\/route003.png 716w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2025\/06\/route003-300x157.png 300w\" sizes=\"auto, (max-width: 716px) 100vw, 716px\" \/><\/figure>\n\n\n\n<p>\u307e\u305f\u30014\u3064\u76ee\u306e\u7d50\u679c\u3067\u306f\u30d4\u30e9\u30be\u30fc\u30eb\u3068\u30d5\u30eb\u30aa\u30ed\u30d9\u30f3\u30bc\u30f3\u30b9\u30eb\u30db\u30f3\u30a2\u30df\u30c9\u3068\u306eS<sub>N<\/sub>Ar\u53cd\u5fdc\u304c\u63d0\u6848\u3055\u308c\u307e\u3057\u305f\u3002<br>\u3053\u306e\u3088\u3046\u306b\u3044\u304f\u3064\u304b\u306e\u5408\u6210\u7d4c\u8def\u304c\u8003\u3048\u3089\u308c\u308b\u5834\u5408\u306f\u8907\u6570\u306e\u7d50\u679c\u304c\u51fa\u529b\u3055\u308c\u307e\u3059\u3002\u4e00\u65b9\u3067\u5404\u53cd\u5fdc\u306e\u53cd\u5fdc\u540d\u304a\u3088\u3073\u53cd\u5fdc\u8a66\u85ac\u7b49\u306f\u660e\u793a\u3055\u308c\u307e\u305b\u3093\u306e\u3067\u3001\u57fa\u672c\u7684\u306a\u6709\u6a5f\u5408\u6210\u306e\u77e5\u8b58\u3068\u6587\u732e\u8abf\u67fb\u306f\u5fc5\u8981\u3068\u306a\u3063\u3066\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u306a\u304c\u3089\u8907\u96d1\u306a\u5316\u5408\u7269\u306e\u9006\u5408\u6210\u89e3\u6790\u3067\u306fnot solved\u3068\u306a\u3063\u3066\u3057\u307e\u3044\u9069\u7528\u7bc4\u56f2\u306b\u306f\u8ab2\u984c\u304c\u6b8b\u308a\u307e\u3059\u3002\u307e\u305f\u89e3\u6790\u306f\u5b66\u7fd2\u5143\u306e\u30c7\u30fc\u30bf\u30d9\u30fc\u30b9\u306b\u4f9d\u5b58\u3059\u308b\u305f\u3081\u3001\u533b\u85ac\u54c1\u958b\u767a\u3067\u5e83\u304f\u7528\u3044\u3089\u308c\u308b\u30af\u30ed\u30b9\u30ab\u30c3\u30d7\u30ea\u30f3\u30b0\u53cd\u5fdc\u3084\u7e2e\u5408\u53cd\u5fdc\u306b\u5f37\u3044\u4e00\u65b9\u3067\u3001\u74b0\u5316\u53cd\u5fdc\u3084\u8ee2\u4f4d\u53cd\u5fdc\u306f\u3042\u307e\u308a\u63d0\u793a\u3055\u308c\u306a\u3044\u50be\u5411\u304c\u898b\u53d7\u3051\u3089\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u304a\u308f\u308a\u306b<\/h2>\n\n\n\n<p>AiZynthFinder\u306fX(\u65e7Twitter)\u306eBot\u3067\u3042\u308b\u9006\u5408\u6210\u3061\u3083\u3093(<a href=\"https:\/\/x.com\/retrosynthchan\">@retrosynthchan<\/a>)<sup>\u203b1<\/sup>\u3068\u3057\u3066\u904b\u7528\u3082\u3055\u308c\u3066\u304a\u308a\u3001\u9006\u5408\u6210\u3057\u305f\u3044\u5316\u5408\u7269\u3092SMILES\u5f62\u5f0f\u3067\u30ea\u30d7\u30e9\u30a4\u3059\u308b\u3068\u9006\u5408\u6210\u89e3\u6790\u3092\u884c\u3063\u3066\u304f\u308c\u307e\u3059\u3002\u7cbe\u5ea6\u3068\u3057\u3066\u306f\u307e\u3060\u307e\u3060\u767a\u5c55\u9014\u4e0a\u3067\u3059\u304c\u3001SciFinder\u3084Reaxys\u306a\u3069\u306e\u5546\u7528\u306e\u79d1\u5b66\u60c5\u5831\u30d7\u30e9\u30c3\u30c8\u30d5\u30a9\u30fc\u30e0\u304c\u5229\u7528\u3067\u304d\u306a\u3044\u5834\u5408\u3084\u3001\u6709\u6a5f\u5408\u6210\u5316\u5b66\u306b\u660e\u308b\u304f\u306a\u3044\u5834\u5408\u306b\u624b\u9593\u3084\u30b3\u30b9\u30c8\u3092\u898b\u7a4d\u3082\u308b\u306a\u3069\u306e\u5229\u7528\u306b\u306f\u529b\u3092\u767a\u63ee\u3057\u305d\u3046\u3067\u3059\u3002AI\u6280\u8853\u306e\u767a\u5c55\u304c\u76ee\u899a\u307e\u3057\u3044\u6628\u4eca\u3001\u3055\u3089\u306a\u308b\u6539\u826f\u304c\u671f\u5f85\u3055\u308c\u308b\u5206\u91ce\u3067\u3059\u306e\u3067\u6ce8\u8996\u3057\u3066\u3044\u304d\u305f\u3044\u3067\u3059\u306d\u3002<\/p>\n\n\n\n<p>\u203b1 Twitter integration of chemistry software tools (Naruki Yoshikawa, Ryuichi Kubo, Kazuki Z. Yamamoto, <em>Journal of Cheminformatics<\/em>, <strong>2021<\/strong>, <em>13<\/em>, 46.)<br><a href=\"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-021-00527-x\">https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/s13321-021-00527-x<\/a><br>\u9006\u5408\u6210\u3061\u3083\u3093\u3092\u652f\u3048\u308b\u6280\u8853 (<a href=\"https:\/\/zenn.dev\/retrosynthchan\/articles\/9283f3e8dd8dac\">https:\/\/zenn.dev\/retrosynthchan\/articles\/9283f3e8dd8dac<\/a>)<\/p>\n\n\n\n<p>\u524d\u56de\u8a18\u4e8b<br>GNINA\u3092\u7528\u3044\u305f\u30c9\u30c3\u30ad\u30f3\u30b0\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3<br><a href=\"https:\/\/www.insilico.jp\/blog\/2025\/05\/19\/gnina_docking\/\">https:\/\/www.insilico.jp\/blog\/2025\/05\/19\/gnina_docking\/<\/a><br>\u6b21\u56de\u8a18\u4e8b<br>GESim\u306b\u3088\u308b\u5206\u5b50\u985e\u4f3c\u6027\u8a55\u4fa1<br><a href=\"https:\/\/www.insilico.jp\/blog\/2025\/06\/19\/gesim_similarity\/\">https:\/\/www.insilico.jp\/blog\/2025\/06\/19\/gesim_similarity\/<\/a><br><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u7406\u8ad6\u5275\u85ac\u7814\u7a76\u6240\u306e\u91d1\u5b50\u4fe1\u4eba\u3067\u3059\u3002\u4eca\u56de\u306f\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9\u306e\u9006\u5408\u6210\u89e3\u6790\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u306eAiZynthFinder\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002\u9006\u5408\u6210\u89e3\u6790\u3068\u306f\u3042\u308b\u5316\u5408\u7269\u3092\u5408\u6210\u3059\u308b\u3068\u304d\u306b\u3001\u3069\u3093\u306a\u53cd\u5fdc\u3092\u7528\u3044\u3066\u3069\u3093\u306a\u539f\u6599\u3092\u4f7f\u3048\u3070\u3044\u3044\u306e\u304b\u3068\u3044\u3046\u8003\u3048\u65b9\u3067\u3001\u6709&#8230;<\/p>\n","protected":false},"author":7,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[118],"tags":[97],"class_list":["post-2676","post","type-post","status-publish","format-standard","hentry","category-ai-drug-discovery","tag-python"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.6 - 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