{"id":2840,"date":"2026-03-26T13:56:32","date_gmt":"2026-03-26T04:56:32","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=2840"},"modified":"2026-03-26T13:56:34","modified_gmt":"2026-03-26T04:56:34","slug":"heterocycle-isostere-explorer","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2026\/03\/26\/heterocycle-isostere-explorer\/","title":{"rendered":"Heterocycle Isostere Explorer \u3092\u7528\u3044\u305f\u30d8\u30c6\u30ed\u74b0\u7b49\u4fa1\u4f53\u306e\u63a2\u7d22"},"content":{"rendered":"\n

\u7406\u8ad6\u5275\u85ac\u7814\u7a76\u6240\u306e\u91d1\u5b50\u4fe1\u4eba\u3067\u3059\u3002
\u4eca\u56de\u306f\u30d8\u30c6\u30ed\u74b0\u69cb\u9020\u306e\u30d0\u30a4\u30aa\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\uff08\u751f\u7269\u5b66\u7684\u7b49\u4fa1\u4f53\uff09\u3092\u63a2\u7d22\u3059\u308b\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3092\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\u53c2\u8003\u8ad6\u6587
The Heterocycle Isostere Explorer: A Computational Tool for the Discovery of Novel Aromatic Heterocyclic Isosteres
\uff08Matthew T. O. Holland, V\u00edctor Sebasti\u00e1n-P\u00e9rez, Anthony R. Bradley, Fernanda Duarte, Paul E. Brenna, Journal of Medicinal Chemistry<\/em>, 2026<\/strong>, 69<\/em>, 4, 4408\u20134423.\uff09
https:\/\/doi.org\/10.1021\/acs.jmedchem.5c03118<\/a><\/p>\n\n\n\n

\u30d0\u30a4\u30aa\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\u306f\u751f\u4f53\u74b0\u5883\u306b\u304a\u3044\u3066\u540c\u7b49\u306e\u50cd\u304d\u3092\u3059\u308b\u5b98\u80fd\u57fa\u306e\u3053\u3068\u3067\u3001\u4e3b\u306b\u7acb\u4f53\u7684\u30fb\u96fb\u5b50\u7684\u306b\u985e\u4f3c\u3057\u305f\u3082\u306e\u3092\u6307\u3057\u307e\u3059\u3002\u4f8b\u3048\u3070\u30d9\u30f3\u30bc\u30f3\u74b0\u306e\u30d0\u30a4\u30aa\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\u3068\u3057\u3066\u306f\u30d3\u30b7\u30af\u30ed[1,1,1]\u30da\u30f3\u30bf\u30f3\u3084\u30d3\u30b7\u30af\u30ed[2,2,2]\u30aa\u30af\u30bf\u30f3\u306a\u3069\u304c\u6319\u3052\u3089\u308c\u307e\u3059\u3002\u3053\u308c\u3089\u306f\u7acb\u4f53\u7684\u306b\u306f\u30d9\u30f3\u30bc\u30f3\u3068\u540c\u7b49\u306e\u4f53\u7a4d\u3092\u6709\u3057\u3001\u758e\u6c34\u6027\u5b98\u80fd\u57fa\u3068\u3057\u3066\u6a5f\u80fd\u3059\u308b\u4e00\u65b9\u3067\u3001\u03c0\u96fb\u5b50\u3092\u6301\u305f\u306a\u3044\u305f\u3081\u03c0-\u03c0\u76f8\u4e92\u4f5c\u7528\u306e\u89b3\u70b9\u304b\u3089\u306f\u7570\u306a\u308b\u5b98\u80fd\u57fa\u3068\u3057\u3066\u8a8d\u8b58\u3055\u308c\u307e\u3059\u3002\u30d0\u30a4\u30aa\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\u306e\u5229\u70b9\u306f\u3053\u306e\u5dee\u7570\u306b\u3042\u308a\u3001\u5275\u85ac\u30bf\u30fc\u30b2\u30c3\u30c8\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u3067\u306f\u540c\u7b49\u306e\u50cd\u304d\u3092\u62c5\u3046\u3053\u3068\u3067\u6d3b\u6027\u3092\u4fdd\u6301\u3057\u3064\u3064\u3001\u30aa\u30d5\u30bf\u30fc\u30b2\u30c3\u30c8\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u306b\u304a\u3044\u3066\u306f\u7279\u6027\u3092\u5909\u5316\u3055\u305b\u308b\u3053\u3068\u3067\u6bd2\u6027\u306e\u4f4e\u6e1b\u306a\u3069\u306b\u7e4b\u3052\u3089\u308c\u308b\u3053\u3068\u304b\u3089\u3001\u8fd1\u5e74\u306e\u5275\u85ac\u7814\u7a76\u306b\u304a\u3044\u3066\u5e83\u304f\u7528\u3044\u3089\u308c\u3066\u3044\u307e\u3059\u3002\u4eca\u56de\u7d39\u4ecb\u3059\u308bHeterocycle Isostere Explorer\u306f\u72ec\u81ea\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u304b\u3089\u5165\u529b\u3055\u308c\u305f\u30d8\u30c6\u30ed\u74b0\u9aa8\u683c\u306b\u5bfe\u3057\u3001\u5f62\u72b6\u3068\u96fb\u5b50\u72b6\u614b\u306e\u8fd1\u3044\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\u3092\u63a2\u7d22\u3059\u308b\u3068\u3044\u3046\u30d7\u30ed\u30b0\u30e9\u30e0\u3067\u3059\u3002<\/p>\n\n\n\n

\"\"<\/figure>\n\n\n\n

\u52d5\u4f5c\u74b0\u5883
Intel Core i7-1265U
Windows 11 Pro
conda 26.1.0<\/p>\n\n\n\n

Heterocycle Isostere Explorer\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb<\/h2>\n\n\n\n

GitHub\u304b\u3089\u30ea\u30dd\u30b8\u30c8\u30ea\u3092\u30af\u30ed\u30fc\u30f3\u3057\u3001Python\u4eee\u60f3\u74b0\u5883\u3092\u4f5c\u6210\u3057\u307e\u3059\u3002
\u305d\u306e\u5f8c\u3001Heterocycle Isostere Explorer\uff08HCIE\uff09\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3059\u308c\u3070\u6e96\u5099\u5b8c\u4e86\u3067\u3059\u3002<\/p>\n\n\n\n

$ git clone https:\/\/github.com\/BrennanGroup\/HCIE.git\n$ cd HCIE\n$ conda env create -f environment.yml\n$ conda activate hcie_env\n$ pip install .<\/code><\/pre>\n\n\n\n
environment.yml\u306b\u3042\u308b\u95a2\u9023\u30d1\u30c3\u30b1\u30fc\u30b8\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u3001\u672c\u74b0\u5883\u3067\u306fhcie 0.1.0\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n
HCIE\u306b\u3088\u308b\u30d8\u30c6\u30ed\u74b0\u30d0\u30a4\u30aa\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\u306e\u63a2\u7d22<\/h2>\n\n\n\n
GitHub\u306b\u3042\u308b\u4f7f\u7528\u4f8b\u3092\u3082\u3068\u306bPython\u306e\u5bfe\u8a71\u30e2\u30fc\u30c9\u3067\u5b9f\u884c\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002
\u5206\u5b50\u60c5\u5831\u306fSMARTS\u5f62\u5f0f\u3067\u5165\u529b\u3057\u3001\u7f6e\u63db\u57fa\u306b\u76f8\u5f53\u3059\u308b\u90e8\u4f4d\u3092[R]\u3082\u3057\u304f\u306f[*]\u3067\u8a18\u8f09\u3057\u307e\u3059\u3002<\/p>\n\n\n\n
>>> from hcie import DatabaseSearch\n>>> search = DatabaseSearch('[R]c1ccccn1', name='2-pyridine')\n>>> search.search()\nSearching for [*]c1ccccn1\nAligning to all database molecules\nSearch completed in 1660.77 seconds<\/code><\/pre>\n\n\n\n
Search completed\u3068\u8868\u8a18\u3055\u308c\u305f\u3089\u5b8c\u4e86\u3067\u3059\u3002\u672c\u74b0\u5883\u3067\u306f28\u5206\u307b\u3069\u304b\u304b\u308a\u307e\u3057\u305f\u3002
\u8a08\u7b97\u7d50\u679c\u306fname_hcie_results\u3068\u3044\u3046\u30d5\u30a9\u30eb\u30c0\u306b\u683c\u7d0d\u3055\u308c\u307e\u3059\u3002\u4eca\u56de\u306fname=’2-pyridine’\u3068\u6307\u5b9a\u3057\u3066\u3044\u308b\u306e\u30672-pyridine_hcie_results\u304c\u4f5c\u6210\u3055\u308c\u3066\u3044\u307e\u3057\u305f\u3002\u30d5\u30a9\u30eb\u30c0\u5185\u306b\u306f\u30de\u30c3\u30c1\u3057\u305f\u5206\u5b50\u306e\u69cb\u9020\u60c5\u5831\u306esdf\u3001\u5206\u5b50\u69cb\u9020\u306e\u753b\u50cf\u306epng\u3001\u304a\u3088\u3073\u5404\u7a2e\u30d7\u30ed\u30d1\u30c6\u30a3\u306e\u8a18\u8f09\u3055\u308c\u305fcsv\u304c\u683c\u7d0d\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u4f8b\u3068\u3057\u3066\u5165\u529b\u3057\u305f2-\u30d4\u30ea\u30b8\u30f3\u306e\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\u306f\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u3082\u306e\u304c\u8a18\u8f09\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n
\"\"<\/figure>\n\n\n\n
\u30d4\u30ed\u30fc\u30eb\u3084\u30a4\u30df\u30c0\u30be\u30fc\u30eb\u306a\u3069\u306e\u5e83\u304f\u4f7f\u308f\u308c\u3066\u3044\u308b\u5b98\u80fd\u57fa\u304b\u3089\u3001\u3042\u307e\u308a\u99b4\u67d3\u307f\u306e\u306a\u3044\u30d8\u30c6\u30ed\u74b0\u69cb\u9020\u307e\u3067\u7db2\u7f85\u7684\u306b\u691c\u7d22\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u307e\u305fcsv\u306b\u306felectrostatic surface potential (ESP) Score\u3068Shape Score\u306e\u307b\u304b\u5206\u5b50\u91cf\u30fbclogP\u30fbTPSA\uff08\u30c8\u30dd\u30ed\u30b8\u30ab\u30eb\u6975\u6027\u8868\u9762\u7a4d\uff09\u306a\u3069\u306e\u5dee\u3082\u8a08\u7b97\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n
\u540c\u69d8\u306b\u4e8c\u7f6e\u63db\u4f53\u30d8\u30c6\u30ed\u74b0\u306b\u3064\u3044\u3066\u3082\u5b9f\u884c\u3057\u3066\u307f\u307e\u3057\u3087\u3046\u3002\u4f8b\u3068\u3057\u3066\u30bb\u30ed\u30c8\u30cb\u30f3\u306e\u90e8\u5206\u9aa8\u683c\u3067\u3042\u308b3,5-\u7f6e\u63db\u30a4\u30f3\u30c9\u30fc\u30eb\u3092\u5165\u529b\u3057\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n
>>> search = DatabaseSearch('[R]c1ccc2[nH]cc([R])c2c1', name='3,5-indole')\n>>> search.search()\nSearching for [*]c1ccc2[nH]cc([*])c2c1\nAligning to 21242 vector matches\nSearch completed in 92.0 seconds<\/code><\/pre>\n\n\n\n
\u4e8c\u7f6e\u63db\u4f53\u3067\u306f\u30c7\u30fc\u30bf\u30d9\u30fc\u30b9\u306e\u691c\u7d22\u7bc4\u56f2\u306e\u9055\u3044\u304b\u3089\u304b\u975e\u5e38\u306b\u65e9\u304f\u8a08\u7b97\u304c\u7d42\u4e86\u3057\u307e\u3057\u305f\u3002\u7d50\u679c\u3068\u3057\u3066\u306f\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u5206\u5b50\u304c\u30d2\u30c3\u30c8\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n
\"\"<\/figure>\n\n\n\n
\u3053\u3061\u3089\u3082\u30d4\u30ea\u30c9\u30d4\u30ea\u30b8\u30f3\u3084\u30d9\u30f3\u30be\u30d5\u30e9\u30f3\u306a\u3069\u306e\u3088\u304f\u77e5\u3089\u308c\u305f\u3082\u306e\u304b\u3089\u3001\u898b\u6163\u308c\u306a\u30446-6\u7e2e\u74b0\u578b\u9aa8\u683c\u307e\u3067\u7a2e\u3005\u306e\u3082\u306e\u304c\u63d0\u6848\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n
\u304a\u308f\u308a\u306b<\/h2>\n\n\n\n
HCIE\u306f\u73fe\u5728\u306e\u3068\u3053\u308d1\u7f6e\u63db\u304a\u3088\u30732\u7f6e\u63db\u306e\u30d8\u30c6\u30ed\u74b0\u69cb\u9020\u3092\u30b5\u30dd\u30fc\u30c8\u3057\u3066\u3044\u307e\u3059\u3002\u751f\u7269\u5b66\u7684\u7b49\u4fa1\u4f53\u306f\u524d\u8ff0\u306e\u3088\u3046\u306b\u85ac\u5264\u30d7\u30ed\u30d1\u30c6\u30a3\u306e\u6539\u5584\u306b\u4f7f\u308f\u308c\u308b\u307b\u304b\u3001\u5275\u85ac\u7814\u7a76\u3067\u306f\u7279\u8a31\u6226\u7565\u306b\u3082\u6d3b\u7528\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u8fd1\u5e74\u3067\u306fEnamine\u793e\u304c\u30d0\u30a4\u30aa\u30a2\u30a4\u30bd\u30b9\u30bf\u30fc\u3092\u76ee\u7684\u3068\u3057\u305f\u69d8\u3005\u306a\u30d3\u30eb\u30c7\u30a3\u30f3\u30b0\u30d6\u30ed\u30c3\u30af\u306e\u958b\u767a\u30fb\u8ca9\u58f2\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002\u3053\u3046\u3044\u3063\u305f\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u3068\u5408\u308f\u305b\u3066\u5275\u85ac\u7814\u7a76\u304c\u52a0\u901f\u3059\u308b\u3053\u3068\u3067\u591a\u304f\u306e\u65b0\u85ac\u304c\u958b\u767a\u3055\u308c\u308b\u3088\u3046\u306b\u306a\u308b\u3068\u3044\u3044\u3067\u3059\u306d\u3002<\/p>\n\n\n\n
\u524d\u56de\u8a18\u4e8b
SMARTS-RX\u306b\u3088\u308b\u53cd\u5fdc\u6027\u89e3\u6790\u306e\u305f\u3081\u306e\u5b98\u80fd\u57fa\u30de\u30c3\u30d4\u30f3\u30b0
https:\/\/www.insilico.jp\/blog\/2026\/02\/03\/smarts-rx\/<\/a><\/p>\n\n\n\n
\u6700\u5f8c\u306b<\/h2>\n\n\n\n
\u4eca\u56de\u3067\u79c1\u306e\u62c5\u5f53\u3059\u308b\u3053\u306e\u8ad6\u6587\u7d39\u4ecb\u30d6\u30ed\u30b0\u306f\u6700\u7d42\u56de\u3068\u306a\u308a\u307e\u3059\u3002\u7d04\u4e00\u5e74\u3068\u77ed\u3044\u671f\u9593\u3067\u3057\u305f\u304c\u591a\u304f\u306e\u65b9\u306b\u8aad\u3093\u3067\u3044\u305f\u3060\u3051\u307e\u3057\u305f\u3088\u3046\u3067\u3068\u3066\u3082\u52b1\u307f\u306b\u306a\u308a\u307e\u3057\u305f\u3002\u7686\u69d8\u306e\u7814\u7a76\u6d3b\u52d5\u306e\u4e00\u52a9\u306b\u306a\u308c\u307e\u3057\u305f\u3089\u5e78\u3044\u3067\u3059\u3002
\u5f15\u304d\u7d9a\u304d\u7814\u7a76\u8005\u3068\u3057\u3066\u6d3b\u52d5\u306f\u7d9a\u3051\u3066\u3044\u304f\u4e88\u5b9a\u3067\u3059\u306e\u3067\u3001\u3069\u3053\u304b\u3067\u304a\u4f1a\u3044\u3067\u304d\u307e\u3057\u305f\u3089\u58f0\u3092\u304b\u3051\u3066\u3044\u305f\u3060\u3051\u307e\u3059\u3068\u5927\u5909\u5b09\u3057\u304f\u601d\u3044\u307e\u3059\u3002\u3069\u3046\u3082\u3042\u308a\u304c\u3068\u3046\u3054\u3056\u3044\u307e\u3057\u305f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"
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