{"id":1893,"date":"2022-03-09T20:41:31","date_gmt":"2022-03-09T11:41:31","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=1893"},"modified":"2022-03-16T13:48:52","modified_gmt":"2022-03-16T04:48:52","slug":"chembl29_cgbvs","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2022\/03\/09\/chembl29_cgbvs\/","title":{"rendered":"ChEMBL29\u306e\u30c7\u30fc\u30bf\u3092\u5229\u7528\u3057\u305fCGBVS\u306e\u4e88\u6e2c\u7cbe\u5ea6\u306e\u691c\u8a3c"},"content":{"rendered":"\n

\u4eca\u56de\u306f\u5f0a\u793e\u306e\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2\u88fd\u54c1\u3067\u3042\u308bCzeekS\u3092\u4f7f\u3063\u3066\u3001CGBVS\u6cd5\u306e\u4e88\u6e2c\u7cbe\u5ea6\u306e\u691c\u8a3c\u3092\u884c\u3044\u307e\u3057\u305f\u3002
\u73fe\u5728\u5f0a\u793e\u3067\u4f5c\u6210\u6e08\u307f\u306eCGBVS\u30e2\u30c7\u30eb\u306fChEMBL27\u306e\u30c7\u30fc\u30bf\u3092\u57fa\u306b\u3057\u3066\u304a\u308a\u307e\u3059\u3002ChEMBLdb\u306e\u6700\u65b0\u30d0\u30fc\u30b8\u30e7\u30f3\u306f29\u306a\u306e\u3067\u300127\u304b\u3089\u65b0\u305f\u306b\u8ffd\u52a0\u3055\u308c\u305f\u90e8\u5206\u306b\u3064\u3044\u3066CGBVS\u3067\u4e88\u6e2c\u3057\u3066\u307f\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u691c\u8a3c\u65b9\u6cd5<\/h2>\n\n\n\n

\u5148\u305a\u691c\u8a3c\u3059\u308b\u30bf\u30f3\u30d1\u30af\u8cea\u306fGPCR\u3068\u30ad\u30ca\u30fc\u30bc\u306b\u3057\u307e\u3057\u305f\u3002\u3053\u308c\u30892\u7a2e\u985e\u306e\u30bf\u30f3\u30d1\u30af\u8cea\u306f\u5275\u85ac\u30bf\u30fc\u30b2\u30c3\u30c8\u3068\u3055\u308c\u308b\u3053\u3068\u304c\u591a\u304f\u3001ChEMBLdb\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308b\u30c7\u30fc\u30bf\u6570\u3082\u8c4a\u5bcc\u306a\u306e\u3067\u6a5f\u68b0\u5b66\u7fd2\u306e\u691c\u8a3c\u306b\u306f\u4e01\u5ea6\u826f\u3044\u306e\u3067\u3059\u3002\u524d\u8ff0\u3057\u305f\u3088\u3046\u306bChEMBL27\u306e\u30c7\u30fc\u30bf\u3067\u4f5c\u6210\u3057\u305fCGBVS\u30e2\u30c7\u30eb\u3092\u5229\u7528\u3057\u3066\u3001ChEMBL29\u306e\u30c7\u30fc\u30bf\u306b\u304a\u3044\u3066ChEMBL27\u304b\u3089\u5897\u3048\u305f\u90e8\u5206\u306b\u3064\u3044\u3066\u4e88\u6e2c\u8a08\u7b97\u3092\u3057\u3066\u3001\u4e88\u6e2c\u7cbe\u5ea6\u3092\u6c42\u3081\u307e\u3057\u305f\u3002ChEMBL29\u306727\u304b\u3089\u5897\u3048\u3066\u3044\u308b\u30c7\u30fc\u30bf\u306f\u4ee5\u4e0b\u306e\u8868\u306e\u901a\u308a\u3067\u3059\u3002\u8868\u4e2d\u306e\u6b63\u4f8b\u306f\u6d3b\u6027\u5024\u304c30uM\u4ee5\u4e0b\u306e\u5316\u5408\u7269-\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u7d44\u307f\u5408\u308f\u305b\u306e\u6570\u3067\u3001\u8ca0\u4f8b\u306f\u6d3b\u6027\u5024\u304c50uM\u4ee5\u4e0a\u306e\u5316\u5408\u7269-\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u7d44\u307f\u5408\u308f\u305b\u306e\u6570\u3067\u3059\u3002\u6b63\u4f8b\u306b\u3064\u3044\u3066\u306f1\u4e07\u4ee5\u4e0a\u30c7\u30fc\u30bf\u304c\u5897\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

protein group<\/th>ver. 27 \u6b63\u4f8b<\/th>ver. 29 \u6b63\u4f8b<\/th>ver. 27 \u8ca0\u4f8b<\/th>ver. 29 \u8ca0\u4f8b<\/th><\/tr><\/thead>
GPCR<\/td>358718<\/td>370323<\/td>28474<\/td>28872<\/td><\/tr>
\u30ad\u30ca\u30fc\u30bc<\/td>263319<\/td>276698<\/td>12442<\/td>13101<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

CGBVS\u30e2\u30c7\u30eb(ChEMBL27)<\/h2>\n\n\n\n

ChEMBL27\u306e\u30c7\u30fc\u30bf\u3088\u308a\u69cb\u7bc9\u3057\u305fGPCR\u3068\u30ad\u30ca\u30fc\u30bc\u306eCGBVS\u30e2\u30c7\u30eb\u306b\u3064\u3044\u3066\u306e\u60c5\u5831\u306f\u4ee5\u4e0b\u306e\u901a\u308a\u3067\u3059\u3002\u3069\u3061\u3089\u306e\u30e2\u30c7\u30eb\u30825-fold\u30af\u30ed\u30b9\u30d0\u30ea\u30c7\u30fc\u30b7\u30e7\u30f3\u304c90%\u4ee5\u4e0a\u306e\u826f\u597d\u306a\u4e88\u6e2c\u7cbe\u5ea6\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

GPCR\u30e2\u30c7\u30eb<\/h3>\n\n\n\n
\u9805\u76ee<\/th>\u5024<\/th><\/tr><\/thead>
\u5316\u5408\u7269\u6570<\/td>278380<\/td><\/tr>
\u5316\u5408\u7269\u8a18\u8ff0\u5b50<\/td>alvaDesc<\/td><\/tr>
\u5316\u5408\u7269\u8a18\u8ff0\u5b50\u6570<\/td>941<\/td><\/tr>
\u30bf\u30f3\u30d1\u30af\u8cea\u6570<\/td>805<\/td><\/tr>
\u30bf\u30f3\u30d1\u30af\u8cea\u8a18\u8ff0\u5b50<\/td>MSA<\/td><\/tr>
\u30bf\u30f3\u30d1\u30af\u8cea\u8a18\u8ff0\u5b50\u6570<\/td>788<\/td><\/tr>
\u6b63\u4f8b (<30uM)<\/td>358718<\/td><\/tr>
\u8ca0\u4f8b (>50uM)<\/td>28474<\/td><\/tr>
5-fold CV<\/td>92.66 %<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

\u30ad\u30ca\u30fc\u30bc\u30e2\u30c7\u30eb<\/h3>\n\n\n\n
\u9805\u76ee<\/th>\u5024<\/th><\/tr><\/thead>
\u5316\u5408\u7269\u6570<\/td>153439<\/td><\/tr>
\u5316\u5408\u7269\u8a18\u8ff0\u5b50<\/td>alvaDesc<\/td><\/tr>
\u5316\u5408\u7269\u8a18\u8ff0\u5b50\u6570<\/td>941<\/td><\/tr>
\u30bf\u30f3\u30d1\u30af\u8cea\u6570<\/td>427<\/td><\/tr>
\u30bf\u30f3\u30d1\u30af\u8cea\u8a18\u8ff0\u5b50<\/td>MSA<\/td><\/tr>
\u30bf\u30f3\u30d1\u30af\u8cea\u8a18\u8ff0\u5b50\u6570<\/td>423<\/td><\/tr>
\u6b63\u4f8b (<30uM)<\/td>263319<\/td><\/tr>
\u8ca0\u4f8b (>50uM)<\/td>12442<\/td><\/tr>
5-fold CV<\/td>93.76 %<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

\u7d50\u679c<\/h2>\n\n\n\n

CGBVS\u3067ver.27\u3068ver.29\u306e\u5dee\u5206\u306b\u3064\u3044\u3066\u30b9\u30b3\u30a2\u3092\u8a08\u7b97\u3057\u307e\u3057\u305f\u3002\u5148\u305a\u5927\u307e\u304b\u306a\u4e88\u6e2c\u7cbe\u5ea6\u3068\u3057\u3066\u611f\u5ea6\uff08\u5b9f\u9a13\u3067\u6d3b\u6027\u6709\u308a\u3068\u3055\u308c\u308b\u5316\u5408\u7269\u3092\u6b63\u3057\u304f\u6d3b\u6027\u6709\u308a\u3068\u4e88\u6e2c\u3067\u304d\u305f\u5272\u5408\uff09\u3092\u8a08\u7b97\u3057\u307e\u3057\u305f\u3002CGBVS\u306e\u30b9\u30b3\u30a2\u306f0\uff5e1\u306e\u7bc4\u56f2\u306e\u5024\u3092\u53d6\u308a\u3001\u3053\u306e\u5024\u306f\u5bfe\u8c61\u306e\u5316\u5408\u7269\u304c\u6d3b\u6027\u3092\u6301\u3064\u78ba\u7387\u5024\u306b\u76f8\u5f53\u76f8\u5f53\u3057\u307e\u3059\u3002\u3057\u305f\u304c\u3063\u30660.5\u4ee5\u4e0a\u3092\u6d3b\u6027\u6709\u308a\u3068\u5224\u65ad\u3059\u308b\u3053\u3068\u3068\u3057\u3066\u3044\u307e\u3059\u3002GPCR\u306b\u3064\u3044\u3066\u306e\u611f\u5ea6\u306f0.7484\u3067\u3001\u30ad\u30ca\u30fc\u30bc\u306f0.5574\u3067\u3057\u305f\u3002GPCR\u306e\u65b9\u306f\u307e\u3042\u307e\u3042\u826f\u3044\u306e\u7cbe\u5ea6\u3067\u3057\u305f\u304c\u3001\u30ad\u30ca\u30fc\u30bc\u306b\u3064\u3044\u3066\u306f\u5c11\u3005\u4f4e\u3044\u5024\u3068\u306a\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u5404\u30bf\u30f3\u30d1\u30af\u8cea\u6bce\u306b\u7d50\u679c\u3092\u307e\u3068\u3081\u305f\u3082\u306e\u3092\u4ee5\u4e0b\u306e\u8868\u306b\u793a\u3057\u307e\u3059\u3002\u30bf\u30f3\u30d1\u30af\u8cea\u306b\u3088\u3063\u3066\u4e88\u6e2c\u7d50\u679c\u304c\u826f\u304b\u3063\u305f\u3082\u306e\u3068\u60aa\u304b\u3063\u305f\u3082\u306e\u3068\u8272\u3005\u3068\u3042\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002CGBVS\u306f\u6a5f\u68b0\u5b66\u7fd2\u3092\u57fa\u306b\u3057\u305f\u4e88\u6e2c\u30e2\u30c7\u30eb\u306a\u306e\u3067\u3001
\u30e2\u30c7\u30eb\u4f5c\u6210\u306b\u7528\u3044\u305f\u5316\u5408\u7269\u3068\u985e\u4f3c\u5ea6\u304c\u5c0f\u3055\u3044\u5316\u5408\u7269\u306e\u4e88\u6e2c\u304c\u57fa\u672c\u7684\u306b\u306f\u82e6\u624b\u3067\u3059\u3002\u4f8b\u3048\u3070GPCR\u3067\u4e88\u6e2c\u7cbe\u5ea6\u304c\u60aa\u304b\u3063\u305fCCR2_HUMAN\u304c\u5178\u578b\u7684\u3067\u3057\u305f\u3002\u4e0b\u56f3\u306f\u6a2a\u8ef8\u306b\u5316\u5408\u7269\u985e\u4f3c\u5ea6\u3067\u7e26\u8ef8\u306b\u30b9\u30b3\u30a2\u3092\u3068\u3063\u305f\u6563\u5e03\u56f3\u3067\u3001CCR2\u306e\u8a08\u7b97\u7d50\u679c\u3092\u30d7\u30ed\u30c3\u30c8\u3057\u3066\u3044\u307e\u3059\u3002\u8d64\u3044\u70b9\u306f\u30b9\u30b3\u30a2\u304c0.5\u4ee5\u4e0a\u3067\u6b63\u3057\u304f\u4e88\u6e2c\u3067\u304d\u305f\u3082\u306e\u3001
\u9752\u3044\u70b9\u306f\u9006\u306b\u4e88\u6e2c\u304c\u5916\u308c\u305f\u3082\u306e\u3067\u3059\u3002\u56f3\u3092\u898b\u308b\u3068\u8d64\u3044\u70b9\u304c\u53f3\u4e0a\u306b\u504f\u3063\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u306f\u5316\u5408\u7269\u985e\u4f3c\u5ea6\u304c\u9ad8\u3044\u3082\u306e\u304c\u30b9\u30b3\u30a2\u304c\u826f\u304b\u3063\u305f\u3068\u3044\u3046\u3053\u3068\u3067\u3001ChEMBL29\u306b\u306a\u3063\u3066\u5897\u52a0\u3057\u305fCCR2\u306e\u30c7\u30fc\u30bf\u304c\u3001\u4eca\u307e\u3067\u306e\u5316\u5408\u7269\u3068\u306f\u985e\u4f3c\u5ea6\u304c\u4f4e\u3044\u3082\u306e\u304c\u591a\u3044\u306e\u3067\u4e88\u6e2c\u7cbe\u5ea6\u304c\u4f4e\u304f\u306a\u3063\u305f\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n

\u3053\u306e\u3088\u3046\u306a\u65b0\u898f\u69cb\u9020\u306e\u5316\u5408\u7269\u306e\u4e88\u6e2c\u304c\u82e6\u624b\u306a\u306e\u306f\u6a5f\u68b0\u5b66\u7fd2\u306e\u5bbf\u547d\u3067\u3059\u304c\u3001\u9006\u306b\u8003\u3048\u308b\u3068ChEMBL29\u306e\u30c7\u30fc\u30bf\u3092\u5b66\u7fd2\u3059\u308b\u3053\u3068\u306b\u3088\u308a\u82e6\u624b\u90e8\u5206\u304c\u307e\u305f\u4e00\u3064\u514b\u670d\u3067\u304d\u308b\u3068\u3082\u8003\u3048\u3089\u308c\u307e\u3059\u3002\u6211\u3005\u306f\u3053\u306e\u3088\u3046\u306b\u3057\u3066\u5e38\u306b\u6700\u65b0\u306e\u30c7\u30fc\u30bf\u3092\u5b66\u7fd2\u3055\u305b\u3066\u4e88\u6e2c\u30e2\u30c7\u30eb\u3092\u66f4\u65b0\u3057\u3066\u5c11\u3057\u305a\u3064\u4e88\u6e2c\u7cbe\u5ea6\u3092\u9ad8\u3081\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

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

GPCR<\/h3>\n\n\n\n

\u4e88\u6e2c\u7cbe\u5ea6\u306e\u826f\u304b\u3063\u305f\u3082\u306e<\/p>\n\n\n\n

uid<\/th>accession<\/th>posi27<\/th>diff_posi<\/th>TP<\/th>specificity<\/th><\/tr><\/thead>
CXCR3_HUMAN<\/td>P49682<\/td>1331<\/td>163<\/td>163<\/td>1.000000<\/td><\/tr>
FFAR1_HUMAN<\/td>O14842<\/td>1375<\/td>110<\/td>110<\/td>1.000000<\/td><\/tr>
GLR_HUMAN<\/td>P47871<\/td>1004<\/td>49<\/td>49<\/td>1.000000<\/td><\/tr>
S1PR1_HUMAN<\/td>P21453<\/td>2537<\/td>33<\/td>33<\/td>1.000000<\/td><\/tr>
S1PR3_HUMAN<\/td>Q99500<\/td>1053<\/td>27<\/td>27<\/td>1.000000<\/td><\/tr>
CRFR1_HUMAN<\/td>P34998<\/td>1850<\/td>20<\/td>20<\/td>1.000000<\/td><\/tr>
MCHR1_HUMAN<\/td>Q99705<\/td>3627<\/td>15<\/td>15<\/td>1.000000<\/td><\/tr>
GPR88_HUMAN<\/td>Q9GZN0<\/td>203<\/td>12<\/td>12<\/td>1.000000<\/td><\/tr>
S1PR2_HUMAN<\/td>O95136<\/td>259<\/td>12<\/td>12<\/td>1.000000<\/td><\/tr>
GIPR_HUMAN<\/td>P48546<\/td>119<\/td>8<\/td>8<\/td>1.000000<\/td><\/tr><\/tbody><\/table>
GPCR\u306e\u691c\u8a3c\u7d50\u679c\u3067\u4e88\u6e2c\u7cbe\u5ea6\u306e\u826f\u304b\u3063\u305f\u3082\u306e\u306e\u4e0a\u4f4d10\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u8868\u3067\u3059\u3002uid\u306fUniProt\u306e\u30bf\u30f3\u30d1\u30af\u8cea\u540d\u3067\u3001accession\u306fUniProt\u3067\u4f7f\u308f\u308c\u3066\u3044\u308bID\u3067\u3059\u3002posi27\u306fChEMBL27\u30e2\u30c7\u30eb\u306e\u6b63\u4f8b\u5b66\u7fd2\u30c7\u30fc\u30bf\u6570\u3067\u3001diff_posi\u306fChEMBL29\u3067\u5897\u52a0\u3057\u305f\u6b63\u4f8b\u6570\u3001TP\u306fTrue Positive\u3001specificity\u306f\u611f\u5ea6( TP\/diff_posi )\u3067\u3059\u3002\u4ee5\u4e0b\u306e3\u3064\u306e\u8868\u306b\u304a\u3044\u3066\u3082\u5404\u5217\u306e\u610f\u5473\u306f\u540c\u69d8\u3067\u3059\u3002<\/figcaption><\/figure>\n\n\n\n

\u4e88\u6e2c\u7cbe\u5ea6\u306e\u60aa\u304b\u3063\u305f\u3082\u306e<\/p>\n\n\n\n

uid<\/th>accession<\/th>posi27<\/th>diff_posi<\/th>TP<\/th>specificity<\/th><\/tr><\/thead>
GASR_HUMAN<\/td>P32239<\/td>1411<\/td>51<\/td>2<\/td>0.039216<\/td><\/tr>
CCR2_HUMAN<\/td>P41597<\/td>1732<\/td>73<\/td>5<\/td>0.068493<\/td><\/tr>
CCKAR_HUMAN<\/td>P32238<\/td>597<\/td>55<\/td>4<\/td>0.072727<\/td><\/tr>
APJ_HUMAN<\/td>P35414<\/td>136<\/td>107<\/td>8<\/td>0.074766<\/td><\/tr>
O51E2_HUMAN<\/td>Q9H255<\/td>0<\/td>24<\/td>2<\/td>0.083333<\/td><\/tr>
BKRB2_HUMAN<\/td>P30411<\/td>491<\/td>12<\/td>1<\/td>0.083333<\/td><\/tr>
NPY5R_HUMAN<\/td>Q15761<\/td>1115<\/td>10<\/td>1<\/td>0.100000<\/td><\/tr>
ADA2A_HUMAN<\/td>P08913<\/td>1060<\/td>57<\/td>7<\/td>0.122807<\/td><\/tr>
SSR2_HUMAN<\/td>P30874<\/td>622<\/td>22<\/td>3<\/td>0.136364<\/td><\/tr>
HRH2_HUMAN<\/td>P25021<\/td>404<\/td>49<\/td>7<\/td>0.142857<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

\u30ad\u30ca\u30fc\u30bc<\/h3>\n\n\n\n

\u4e88\u6e2c\u7cbe\u5ea6\u306e\u826f\u304b\u3063\u305f\u3082\u306e<\/p>\n\n\n\n

uid<\/th>accession<\/th>posi27<\/th>diff_posi<\/th>TP<\/th>specificity<\/th><\/tr><\/thead>
PMYT1_HUMAN<\/td>Q99640<\/td>25<\/td>9<\/td>9<\/td>1.000000<\/td><\/tr>
KS6B2_HUMAN<\/td>Q9UBS0<\/td>26<\/td>1<\/td>1<\/td>1.000000<\/td><\/tr>
PKN3_HUMAN<\/td>Q6P5Z2<\/td>4<\/td>1<\/td>1<\/td>1.000000<\/td><\/tr>
TSSK6_HUMAN<\/td>Q9BXA6<\/td>0<\/td>1<\/td>1<\/td>1.000000<\/td><\/tr>
WNK1_HUMAN<\/td>Q9H4A3<\/td>12<\/td>1<\/td>1<\/td>1.000000<\/td><\/tr>
WNK2_HUMAN<\/td>Q9Y3S1<\/td>3<\/td>1<\/td>1<\/td>1.000000<\/td><\/tr>
MTOR_HUMAN<\/td>P42345<\/td>7155<\/td>127<\/td>124<\/td>0.976378<\/td><\/tr>
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MK03_HUMAN<\/td>P27361<\/td>231<\/td>43<\/td>40<\/td>0.930233<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

\u4e88\u6e2c\u7cbe\u5ea6\u306e\u60aa\u304b\u3063\u305f\u3082\u306e<\/p>\n\n\n\n

uid<\/th>accession<\/th>posi27<\/th>diff_posi<\/th>TP<\/th>specificity<\/th><\/tr><\/thead>
IKKE_HUMAN<\/td>Q14164<\/td>641<\/td>44<\/td>1<\/td>0.022727<\/td><\/tr>
KPCD1_HUMAN<\/td>Q15139<\/td>324<\/td>31<\/td>1<\/td>0.032258<\/td><\/tr>
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KPCI_HUMAN<\/td>P41743<\/td>804<\/td>36<\/td>2<\/td>0.055556<\/td><\/tr>
AAPK1_HUMAN<\/td>Q13131<\/td>612<\/td>124<\/td>9<\/td>0.072581<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n

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<\/p>\n\n\n\n

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