{"id":2561,"date":"2024-02-27T16:57:45","date_gmt":"2024-02-27T07:57:45","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=2561"},"modified":"2024-02-27T16:57:46","modified_gmt":"2024-02-27T07:57:46","slug":"chembl33_cgbvs_model_update","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2024\/02\/27\/chembl33_cgbvs_model_update\/","title":{"rendered":"CGBVS\u4e88\u6e2c\u30e2\u30c7\u30eb\u306e\u66f4\u65b0\uff08ChEMBL33\uff09"},"content":{"rendered":"\n<p>CGBVS\u306b\u3088\u308b\u5316\u5408\u7269\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u300c<a href=\"https:\/\/www.intage-healthcare.co.jp\/service\/data-science\/insilico\/czeeks\/\" target=\"_blank\" rel=\"noreferrer noopener\">CzeekS<\/a>\u300d\u306e\u30de\u30b7\u30f3\u30e9\u30fc\u30cb\u30f3\u30b0\u30d9\u30fc\u30b9\u4e88\u6e2c\u30e2\u30c7\u30eb\u304c\u66f4\u65b0\u3055\u308c\u307e\u3057\u305f\u3002\u4e3b\u306a\u66f4\u65b0\u5185\u5bb9\u306f\u4ee5\u4e0b\u3068\u306a\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>\u30c7\u30fc\u30bf\u30bd\u30fc\u30b9\u306fChEMBL33\u3068TIMBAL v.2 DB\u3092\u5229\u7528\u3057\u3066\u3044\u307e\u3059<\/li><li><span class=\"underline\" style=\"text-decoration: underline\">\u5168\u30e2\u30c7\u30eb\u3067\u6a19\u7684\u30bf\u30f3\u30d1\u30af\u6570\u306f1637\u500b\u306b\u306a\u308a\u307e\u3057\u305f<\/span><\/li><\/ul>\n\n\n\n<p>\u30e2\u30c7\u30eb\u306e\u5185\u5bb9\u306b\u3064\u3044\u3066\u306f\u4ee5\u4e0b\u306e\u30c6\u30fc\u30d6\u30eb\u3092\u3054\u78ba\u8a8d\u304f\u3060\u3055\u3044\u3002\u30e2\u30c7\u30eb\u306fStandard (STD)\u3068High Activity (HA)\u306e2\u7a2e\u304c\u3042\u308a\u3001\u6d3b\u6027\u5024\u306ePositive\u3068Negative\u306e\u57fa\u6e96\u306f\u4e0b\u8a18\u306e\u901a\u308a\u3067\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>STD\uff1aPositive &lt;= 10uM, Negative &gt;= 30uM<\/li><li>HA\uff1aPositive &lt;= 1uM, Negative &gt;= 3uM<\/li><\/ul>\n\n\n\n<table id=\"tablepress-9\" class=\"tablepress tablepress-id-9 tbody-has-connected-cells\">\n<tbody class=\"row-hover\">\n<tr class=\"row-1\">\n\t<td rowspan=\"2\" class=\"column-1\">\u30e2\u30c7\u30eb<\/td><td colspan=\"2\" class=\"column-2\">Standard Activity (STD)<\/td><td colspan=\"2\" class=\"column-4\">High Activity (HA)<\/td><td rowspan=\"2\" class=\"column-6\">\u30bf\u30f3\u30d1\u30af<br \/>\n\u30d5\u30a1\u30df\u30ea\u30fc \uff08\u4e00\u90e8\uff09<\/td>\n<\/tr>\n<tr class=\"row-2\">\n\t<td class=\"column-2\">\u30bf\u30f3\u30d1\u30af\u6570<\/td><td class=\"column-3\">\u5b66\u7fd2\u30c7\u30fc\u30bf\u6570<\/td><td class=\"column-4\">\u30bf\u30f3\u30d1\u30af\u6570<\/td><td class=\"column-5\">\u5b66\u7fd2\u30c7\u30fc\u30bf\u6570<\/td>\n<\/tr>\n<tr class=\"row-3\">\n\t<td class=\"column-1\">Cytochrome P450<\/td><td class=\"column-2\">39<\/td><td class=\"column-3\">43,495<\/td><td class=\"column-4\">30<\/td><td class=\"column-5\">14,738<\/td><td class=\"column-6\">Cytochrome P450,<br \/>\nAromatase<\/td>\n<\/tr>\n<tr class=\"row-4\">\n\t<td class=\"column-1\">Esterase<\/td><td class=\"column-2\">173<\/td><td class=\"column-3\">108,972<\/td><td class=\"column-4\">147<\/td><td class=\"column-5\">48,292<\/td><td class=\"column-6\">Phosphodiesterase,<br \/>\nPhosphatase<\/td>\n<\/tr>\n<tr class=\"row-5\">\n\t<td class=\"column-1\">GPCR<\/td><td class=\"column-2\">263<\/td><td class=\"column-3\">186,225<\/td><td class=\"column-4\">258<\/td><td class=\"column-5\">190,621<\/td><td class=\"column-6\">ClassA\u03b1, ClassA\u03b2,<br \/>\nClassA\u03b4, ClassA\u03b3,<br \/>\nClassB, ClassC<\/td>\n<\/tr>\n<tr class=\"row-6\">\n\t<td class=\"column-1\">Ion channel<\/td><td class=\"column-2\">189<\/td><td class=\"column-3\">60,922<\/td><td class=\"column-4\">176<\/td><td class=\"column-5\">42,093<\/td><td class=\"column-6\">Voltage-gated,<br \/>\nLigand-gated<\/td>\n<\/tr>\n<tr class=\"row-7\">\n\t<td class=\"column-1\">Kinase<\/td><td class=\"column-2\">506<\/td><td class=\"column-3\">203,503<\/td><td class=\"column-4\">496<\/td><td class=\"column-5\">223,139<\/td><td class=\"column-6\">AGC, CAMK, CMGC,<br \/>\nSTE, TK, TKL<\/td>\n<\/tr>\n<tr class=\"row-8\">\n\t<td class=\"column-1\">Nuclear receptor<\/td><td class=\"column-2\">44<\/td><td class=\"column-3\">39,455<\/td><td class=\"column-4\">43<\/td><td class=\"column-5\">26,816<\/td><td class=\"column-6\">NR1, NR2, NR3,<br \/>\nNR4, NR5<\/td>\n<\/tr>\n<tr class=\"row-9\">\n\t<td class=\"column-1\">PPI<\/td><td class=\"column-2\">53<\/td><td class=\"column-3\">44,276<\/td><td class=\"column-4\">50<\/td><td class=\"column-5\">24,537<\/td><td class=\"column-6\">Integrins, Bcl2, MDM<\/td>\n<\/tr>\n<tr class=\"row-10\">\n\t<td class=\"column-1\">Protease<\/td><td class=\"column-2\">243<\/td><td class=\"column-3\">113,206<\/td><td class=\"column-4\">224<\/td><td class=\"column-5\">79,140<\/td><td class=\"column-6\">Endopeptidase,<br \/>\nExopeptidase<\/td>\n<\/tr>\n<tr class=\"row-11\">\n\t<td class=\"column-1\">Transporter<\/td><td class=\"column-2\">127<\/td><td class=\"column-3\">45,056<\/td><td class=\"column-4\">104<\/td><td class=\"column-5\">21,145<\/td><td class=\"column-6\">Electrochemical, ATPase,<br \/>\nATP-binding casette<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<!-- #tablepress-9 from cache -->\n\n\n\n<p><\/p>\n\n\n\n<p>\u4eca\u56de\u306f\u3001\u4ee5\u4e0b\u306e\u30bf\u30f3\u30d1\u30af\u8cea\u304cStandard\u30e2\u30c7\u30eb\uff08STD\uff09\u306e\u5bfe\u8c61\u30bf\u30f3\u30d1\u30af\u30ea\u30b9\u30c8\u306b\u8ffd\u52a0\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<table id=\"tablepress-8\" class=\"tablepress tablepress-id-8\">\n<tbody class=\"row-hover\">\n<tr class=\"row-1\">\n\t<td class=\"column-1\">UniProt ID<\/td><td class=\"column-2\">Protein Name<\/td><td class=\"column-3\">Model Name<\/td>\n<\/tr>\n<tr class=\"row-2\">\n\t<td class=\"column-1\">PPB1_HUMAN<\/td><td class=\"column-2\">Alkaline phosphatase, placental type<\/td><td class=\"column-3\">Esterase<\/td>\n<\/tr>\n<tr class=\"row-3\">\n\t<td class=\"column-1\">P2Y13_HUMAN<\/td><td class=\"column-2\">P2Y purinoceptor 13<\/td><td class=\"column-3\">GPCR<\/td>\n<\/tr>\n<tr class=\"row-4\">\n\t<td class=\"column-1\">KCNT2_HUMAN<\/td><td class=\"column-2\">Potassium channel subfamily T member 2<\/td><td class=\"column-3\">Ion Channel<\/td>\n<\/tr>\n<tr class=\"row-5\">\n\t<td class=\"column-1\">P2RX5_HUMAN<\/td><td class=\"column-2\">P2X purinoceptor 5<\/td><td class=\"column-3\">Ion Channel<\/td>\n<\/tr>\n<tr class=\"row-6\">\n\t<td class=\"column-1\">PKD1_HUMAN<\/td><td class=\"column-2\">Polycystin-1<\/td><td class=\"column-3\">Ion Channel<\/td>\n<\/tr>\n<tr class=\"row-7\">\n\t<td class=\"column-1\">TRPV2_HUMAN<\/td><td class=\"column-2\">Transient receptor potential cation channel subfamily V memb<\/td><td class=\"column-3\">Ion Channel<\/td>\n<\/tr>\n<tr class=\"row-8\">\n\t<td class=\"column-1\">CDKL4_HUMAN<\/td><td class=\"column-2\">Cyclin-dependent kinase-like 4<\/td><td class=\"column-3\">Kinase<\/td>\n<\/tr>\n<tr class=\"row-9\">\n\t<td class=\"column-1\">NDKM_HUMAN<\/td><td class=\"column-2\">Nucleoside diphosphate kinase, mitochondrial<\/td><td class=\"column-3\">Kinase<\/td>\n<\/tr>\n<tr class=\"row-10\">\n\t<td class=\"column-1\">PI51B_HUMAN<\/td><td class=\"column-2\">Phosphatidylinositol 4-phosphate 5-kinase type-1 beta<\/td><td class=\"column-3\">Kinase<\/td>\n<\/tr>\n<tr class=\"row-11\">\n\t<td class=\"column-1\">NR6A1_HUMAN<\/td><td class=\"column-2\">Nuclear receptor subfamily 6 group A member 1<\/td><td class=\"column-3\">Nuclear Receptor<\/td>\n<\/tr>\n<tr class=\"row-12\">\n\t<td class=\"column-1\">ATG4A_HUMAN<\/td><td class=\"column-2\">Cysteine protease ATG4A<\/td><td class=\"column-3\">Protease<\/td>\n<\/tr>\n<tr class=\"row-13\">\n\t<td class=\"column-1\">DPP3_HUMAN<\/td><td class=\"column-2\">Dipeptidyl peptidase 3<\/td><td class=\"column-3\">Protease<\/td>\n<\/tr>\n<tr class=\"row-14\">\n\t<td class=\"column-1\">OTUB1_HUMAN<\/td><td class=\"column-2\">Ubiquitin thioesterase OTUB1<\/td><td class=\"column-3\">Protease<\/td>\n<\/tr>\n<tr class=\"row-15\">\n\t<td class=\"column-1\">PARK7_HUMAN<\/td><td class=\"column-2\">Parkinson disease protein 7<\/td><td class=\"column-3\">Protease<\/td>\n<\/tr>\n<tr class=\"row-16\">\n\t<td class=\"column-1\">UBP36_HUMAN<\/td><td class=\"column-2\">Ubiquitin carboxyl-terminal hydrolase 36<\/td><td class=\"column-3\">Protease<\/td>\n<\/tr>\n<tr class=\"row-17\">\n\t<td class=\"column-1\">GTR9_HUMAN<\/td><td class=\"column-2\">Solute carrier family 2, facilitated glucose transporter mem<\/td><td class=\"column-3\">Transporter<\/td>\n<\/tr>\n<tr class=\"row-18\">\n\t<td class=\"column-1\">S29A2_HUMAN<\/td><td class=\"column-2\">Equilibrative nucleoside transporter 2<\/td><td class=\"column-3\">Transporter<\/td>\n<\/tr>\n<tr class=\"row-19\">\n\t<td class=\"column-1\">SC6A6_HUMAN<\/td><td class=\"column-2\">Sodium- and chloride-dependent taurine transporter<\/td><td class=\"column-3\">Transporter<\/td>\n<\/tr>\n<tr class=\"row-20\">\n\t<td class=\"column-1\">SC6A8_HUMAN<\/td><td class=\"column-2\">Sodium- and chloride-dependent creatine transporter 1<\/td><td class=\"column-3\">Transporter<\/td>\n<\/tr>\n<tr class=\"row-21\">\n\t<td class=\"column-1\">VMAT1_HUMAN<\/td><td class=\"column-2\">Chromaffin granule amine transporter<\/td><td class=\"column-3\">Transporter<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<!-- #tablepress-8 from cache -->\n\n\n\n<p>\u8a08\u7b97\u53ef\u80fd\u30bf\u30f3\u30d1\u30af\u30ea\u30b9\u30c8\u306f\u3053\u3061\u3089\u306e<a href=\"https:\/\/www.insilico.jp\/protlist.php?protfam=cyp\" target=\"_blank\" rel=\"noreferrer noopener\">\u30ea\u30f3\u30af<\/a>\u304b\u3089\u3054\u78ba\u8a8d\u3067\u304d\u307e\u3059\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>CGBVS\u306b\u3088\u308b\u5316\u5408\u7269\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u300cCzeekS\u300d\u306e\u30de\u30b7\u30f3\u30e9\u30fc\u30cb\u30f3\u30b0\u30d9\u30fc\u30b9\u4e88\u6e2c\u30e2\u30c7\u30eb\u304c\u66f4\u65b0\u3055\u308c\u307e\u3057\u305f\u3002\u4e3b\u306a\u66f4\u65b0\u5185\u5bb9\u306f\u4ee5\u4e0b\u3068\u306a\u308a\u307e\u3059\u3002 \u30c7\u30fc\u30bf\u30bd\u30fc\u30b9\u306fChEMBL33\u3068TIMBAL v.2 DB\u3092\u5229\u7528\u3057\u3066\u3044\u307e&#8230;<\/p>\n","protected":false},"author":6,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[4],"tags":[101],"class_list":["post-2561","post","type-post","status-publish","format-standard","hentry","category-cgbvs-czeeks","tag-predictive-models"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.6 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>CGBVS\u4e88\u6e2c\u30e2\u30c7\u30eb\u306e\u66f4\u65b0\uff08ChEMBL33\uff09 - 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\/2024\/02\/27\/chembl33_cgbvs_model_update\/\" \/>\n<meta property=\"og:locale\" content=\"ja_JP\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"CGBVS\u4e88\u6e2c\u30e2\u30c7\u30eb\u306e\u66f4\u65b0\uff08ChEMBL33\uff09 - In Silico \u5275\u85ac\" \/>\n<meta property=\"og:description\" content=\"CGBVS\u306b\u3088\u308b\u5316\u5408\u7269\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u300cCzeekS\u300d\u306e\u30de\u30b7\u30f3\u30e9\u30fc\u30cb\u30f3\u30b0\u30d9\u30fc\u30b9\u4e88\u6e2c\u30e2\u30c7\u30eb\u304c\u66f4\u65b0\u3055\u308c\u307e\u3057\u305f\u3002\u4e3b\u306a\u66f4\u65b0\u5185\u5bb9\u306f\u4ee5\u4e0b\u3068\u306a\u308a\u307e\u3059\u3002 \u30c7\u30fc\u30bf\u30bd\u30fc\u30b9\u306fChEMBL33\u3068TIMBAL v.2 DB\u3092\u5229\u7528\u3057\u3066\u3044\u307e...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.insilico.jp\/blog\/2024\/02\/27\/chembl33_cgbvs_model_update\/\" \/>\n<meta property=\"og:site_name\" content=\"In Silico \u5275\u85ac\" \/>\n<meta property=\"article:published_time\" content=\"2024-02-27T07:57:45+00:00\" \/>\n<meta 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