{"id":468,"date":"2019-05-12T18:48:32","date_gmt":"2019-05-12T09:48:32","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=468"},"modified":"2022-06-29T16:29:45","modified_gmt":"2022-06-29T07:29:45","slug":"ligand_expo_pharmacophore_search","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2019\/05\/12\/ligand_expo_pharmacophore_search\/","title":{"rendered":"Ligand Expo\u306b\u5bfe\u3059\u308b\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u63a2\u7d22"},"content":{"rendered":"\n<p>\u4eca\u56de\u306f\u3001PARP-1\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f7f\u3063\u3066\u3001<a href=\"http:\/\/ligand-expo.rcsb.org\/\">Ligand Expo<\/a>\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308b\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306b\u5bfe\u3057\u3066\u63a2\u7d22\u3092\u884c\u3063\u3066\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<p><strong>Step 1: Ligand Expo\u304b\u3089\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306e\u53d6\u5f97<\/strong><\/p>\n\n\n\n<p><a href=\"http:\/\/ligand-expo.rcsb.org\/ld-download.html\">\u3053\u3053<\/a>\u304b\u3089\u4ee5\u4e0b\u306e\uff12\u3064\u306e\u30d5\u30a1\u30a4\u30eb\u3092\u53d6\u5f97\u3057\u307e\u3059\u3002<br><br><strong>Components-pub.sdf.gz: <\/strong><br>PDB\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308b\u4f4e\u5206\u5b50\u5316\u5408\u7269\u306eID\u3068\u69cb\u9020\u60c5\u5831<br><strong>cc-to-pdb.tdd: <\/strong><br>\u4f4e\u5206\u5b50\u5316\u5408\u7269\u306eID\u3068PDB ID\u306e\u95a2\u4fc2\u3092\u793a\u3057\u305f\u60c5\u5831<\/p>\n\n\n\n<p>Components-pub.sdf.gz\u306f\u89e3\u51cd\u3057\u3066<a href=\"https:\/\/www.insilico.jp\/blog\/2019\/05\/04\/\u30c6\u30b9\u30c8ay\/\">\u524d\u56de\u306e\u8a18\u4e8b\u306e\u65b9\u6cd5(step 3)<\/a>\u3067\u914d\u5ea7\u751f\u6210\u3092\u884c\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<!--more-->\n\n\n\n<p><strong>Step 2: PARP-1\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30c7\u30fc\u30bf\u306e\u4fdd\u5b58\u3068\u8aad\u307f\u8fbc\u307f<\/strong><\/p>\n\n\n\n<p><a href=\"https:\/\/www.insilico.jp\/blog\/2019\/05\/04\/\u30c6\u30b9\u30c8ay\/\">\u524d\u56de\u306e\u8a18\u4e8b\u306e\u65b9\u6cd5(step 2)<\/a>\u3067\u4f5c\u6210\u3057\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u306bExclusion Volumes Coat\u3092\u8ffd\u52a0\u3057\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092PML\u5f62\u5f0f\u3067\u4fdd\u5b58\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p><strong>Exclusion Volumes Coat\u306e\u8ffd\u52a0\u65b9\u6cd5\uff1a<\/strong><br>Structure-Based Perspecitve\u306b\u304a\u3044\u3066[Pharmacophore]\u2192[Add Exclusion Volumes Coad]<\/p>\n\n\n\n<p><strong>Pharmacophore\u306e\u4fdd\u5b58\u65b9\u6cd5\uff1a<\/strong><br>Structure-Based Perspective\u306b\u304a\u3044\u3066[File]\u2192[Save as File]\u3067pmz\u5f62\u5f0f\u3067\u4fdd\u5b58\u3059\u308b\u3002\u3053\u3053\u3067\u306fPARP1.pmz\u3067\u4fdd\u5b58\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p><strong>Pharmacophore\u306e\u8aad\u307f\u8fbc\u307f\u65b9\u6cd5\uff1a<\/strong><br>Screening Perspective\u306b\u304a\u3044\u3066[File]\u2192[Open]\u3067PARP1.pmz\u3092\u8aad\u307f\u8fbc\u307f\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"423\" height=\"338\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig01-2.png\" alt=\"\" class=\"wp-image-478\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig01-2.png 423w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig01-2-300x240.png 300w\" sizes=\"auto, (max-width: 423px) 100vw, 423px\" \/><\/figure>\n\n\n\n<p><strong>Step 3: Ligand Expo\u306b\u5bfe\u3059\u308b\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u63a2\u7d22<\/strong><\/p>\n\n\n\n<p>Screening Perspective\u306b\u304a\u3044\u3066Components-pub.ldb\u3092\u8aad\u307f\u8fbc\u3093\u3067\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u63a2\u7d22\u3092\u5b9f\u65bd\u3057\u307e\u3059\u3002Components-pub.ldb\u306b\u306f\u7d0428,000\u306e\u5316\u5408\u7269\u304c\u767b\u9332\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"461\" height=\"355\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig02-2.png\" alt=\"\" class=\"wp-image-479\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig02-2.png 461w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig02-2-300x231.png 300w\" sizes=\"auto, (max-width: 461px) 100vw, 461px\" \/><\/figure>\n\n\n\n<p>\u4e0a\u56f3\u306f\u3001Relatieve Pharmacophore-Fit Score\u306e\u6700\u3082\u826f\u3044\u5316\u5408\u7269\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"213\" src=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig03-2-1024x213.png\" alt=\"\" class=\"wp-image-481\" srcset=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig03-2-1024x213.png 1024w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig03-2-300x63.png 300w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig03-2-768x160.png 768w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig03-2-600x125.png 600w, https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig03-2.png 1775w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>\u4e0a\u4f4d\uff11\uff10\u5316\u5408\u7269\u306e\u3046\u3061\uff16\u5316\u5408\u7269\u304cPARP-1\u306e\u963b\u5bb3\u5264\u3067\u3057\u305f\u3002<br>\u4eca\u56de\u5229\u7528\u3057\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u306f\u3001\u306a\u304b\u306a\u304b\u9078\u629e\u6027\u306e\u9ad8\u3044\u3082\u306e\u3060\u3068\u601d\u3044\u307e\u3059\u3002<br>\u4e00\u65b9\u3067\u3001PARP-1\u963b\u5bb3\u5264\u3067\u306f\u306a\u3044\u4e0a\u4f4d\u306e\u5316\u5408\u7269\u306f\u3001\u64ec\u967d\u6027\u3060\u3068\u601d\u308f\u308c\u307e\u3059\u304c\u3001PARP-1\u3092\u963b\u5bb3\u3059\u308b\u53ef\u80fd\u6027\u3082\u3042\u308b\u3068\u601d\u3044\u307e\u3059\u3002\u30c9\u30e9\u30c3\u30b0\u30ea\u30dd\u30b8\u30b7\u30e7\u30cb\u30f3\u30b0\u306e\u7528\u9014\u3067\u3082\u5229\u7528\u3067\u304d\u308b\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u3002<br><br>Name\u5217\u306eID\u304c\u4f4e\u5206\u5b50\u5316\u5408\u7269\u306eID\u3068\u306a\u308a\u307e\u3059\u3002PDB\u3068\u306e\u95a2\u4fc2\u306f\u3001<br>cc-to-pdb.tdd\u306b\u8a18\u8f09\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4eca\u56de\u306f\u3001PARP-1\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f7f\u3063\u3066\u3001Ligand Expo\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308b\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306b\u5bfe\u3057\u3066\u63a2\u7d22\u3092\u884c\u3063\u3066\u307f\u307e\u3059\u3002 Step 1: Ligand Expo\u304b\u3089\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306e\u53d6\u5f97 \u3053\u3053\u304b\u3089\u4ee5\u4e0b\u306e\uff12\u3064\u306e\u30d5\u30a1\u30a4\u30eb\u3092&#8230;<\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[10],"tags":[60],"class_list":["post-468","post","type-post","status-publish","format-standard","hentry","category-ligandscout","tag-pharmacophore"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.3.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Ligand Expo\u306b\u5bfe\u3059\u308b\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u63a2\u7d22 - In Silico \u5275\u85ac<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.insilico.jp\/blog\/2019\/05\/12\/ligand_expo_pharmacophore_search\/\" \/>\n<meta property=\"og:locale\" content=\"ja_JP\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Ligand Expo\u306b\u5bfe\u3059\u308b\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u63a2\u7d22 - In Silico \u5275\u85ac\" \/>\n<meta property=\"og:description\" content=\"\u4eca\u56de\u306f\u3001PARP-1\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f7f\u3063\u3066\u3001Ligand Expo\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308b\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306b\u5bfe\u3057\u3066\u63a2\u7d22\u3092\u884c\u3063\u3066\u307f\u307e\u3059\u3002 Step 1: Ligand Expo\u304b\u3089\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306e\u53d6\u5f97 \u3053\u3053\u304b\u3089\u4ee5\u4e0b\u306e\uff12\u3064\u306e\u30d5\u30a1\u30a4\u30eb\u3092...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.insilico.jp\/blog\/2019\/05\/12\/ligand_expo_pharmacophore_search\/\" \/>\n<meta property=\"og:site_name\" content=\"In Silico \u5275\u85ac\" \/>\n<meta property=\"article:published_time\" content=\"2019-05-12T09:48:32+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2022-06-29T07:29:45+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.insilico.jp\/blog\/wp-content\/uploads\/2019\/05\/Fig01-2.png\" \/>\n<meta name=\"author\" content=\"\u7406\u8ad6\u5275\u85ac\u7814\u7a76\u6240 \u5409\u68ee \u7be4\u53f2\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"\u57f7\u7b46\u8005\" \/>\n\t<meta name=\"twitter:data1\" content=\"\u7406\u8ad6\u5275\u85ac\u7814\u7a76\u6240 \u5409\u68ee \u7be4\u53f2\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.insilico.jp\/blog\/2019\/05\/12\/ligand_expo_pharmacophore_search\/\",\"url\":\"https:\/\/www.insilico.jp\/blog\/2019\/05\/12\/ligand_expo_pharmacophore_search\/\",\"name\":\"Ligand Expo\u306b\u5bfe\u3059\u308b\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u63a2\u7d22 - In Silico 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\u5275\u85ac","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.insilico.jp\/blog\/2019\/05\/12\/ligand_expo_pharmacophore_search\/","og_locale":"ja_JP","og_type":"article","og_title":"Ligand Expo\u306b\u5bfe\u3059\u308b\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u63a2\u7d22 - In Silico \u5275\u85ac","og_description":"\u4eca\u56de\u306f\u3001PARP-1\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f7f\u3063\u3066\u3001Ligand Expo\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308b\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306b\u5bfe\u3057\u3066\u63a2\u7d22\u3092\u884c\u3063\u3066\u307f\u307e\u3059\u3002 Step 1: Ligand Expo\u304b\u3089\u5316\u5408\u7269\u30c7\u30fc\u30bf\u306e\u53d6\u5f97 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