{"id":2164,"date":"2022-12-05T18:27:08","date_gmt":"2022-12-05T09:27:08","guid":{"rendered":"https:\/\/www.insilico.jp\/blog\/?p=2164"},"modified":"2023-02-24T09:00:21","modified_gmt":"2023-02-24T00:00:21","slug":"pep","status":"publish","type":"post","link":"https:\/\/www.insilico.jp\/blog\/2022\/12\/05\/pep\/","title":{"rendered":"Deep Quartet\u306b\u3088\u308b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316"},"content":{"rendered":"\n

\u5148\u65e5\u3001\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u3092\u4f4e\u5206\u5b50\u5316\u3059\u308b\u305f\u3081\u306e\u201dPeptide-to-Small Molecule\u201d\u3068\u3044\u3046\u624b\u6cd5\u304c\u3001\u56fd\u5185\u306e\u7814\u7a76\u30b0\u30eb\u30fc\u30d7\u3088\u308a\u767a\u8868\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

Yoshida S, Uehara S, Kondo N, et al. Peptide-to-Small Molecule: A Pharmacophore-Guided Small Molecule Lead Generation Strategy from High-Affinity Macrocyclic Peptides.
J. Med. Chem.2022, 65(15):10655-10673.
https:\/\/doi.org\/10.1021\/acs.jmedchem.2c00919<\/a><\/p>\n\n\n\n

\u3053\u306e\u7814\u7a76\u3067\u306f\u3001nicotinamide N-methyltransferase (NNMT)\u306e\u6d3b\u6027\u3092\u963b\u5bb3\u3059\u308b8\u6b8b\u57fa\u304b\u3089\u306a\u308b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316\u3092\u5b9f\u73fe\u3057\u3066\u3044\u307e\u3059\u3002NNMT\u3068\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u7d50\u6676\u69cb\u9020\u3001\u4e26\u3073\u306b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306eSAR\u60c5\u5831\u7b49\u304b\u3089\u3001\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u5c0e\u51fa\u3057\u3066\u3044\u308b\u70b9\u306b\u5927\u304d\u306a\u7279\u5fb4\u304c\u3042\u308b\u3068\u601d\u3044\u307e\u3059\u3002\u3053\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u30c9\u30c3\u30ad\u30f3\u30b0\u30d9\u30fc\u30b9\u306e\u30d0\u30fc\u30c1\u30e3\u30eb\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u306e\u30d5\u30a3\u30eb\u30bf\u30fc\u3068\u3057\u3066\u7528\u3044\u3066\u3001Virtual Hit-A\u3092\u5f97\u3066\u3044\u307e\u3059\u3002\u6700\u7d42\u7684\u306b\u306f\u3001cell-free\u3068cell-based\u306e\u4e21\u65b9\u3067\u5f37\u3044\u6d3b\u6027\u3092\u3082\u3064\u5316\u5408\u7269\uff08No. 14\uff09\u306e\u30c7\u30b6\u30a4\u30f3\u306b\u6210\u529f\u3057\u3066\u3044\u307e\u3059\u3002\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u304b\u3089\u5c0e\u51fa\u3057\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u304c\u3001\u4f4e\u5206\u5b50\u306e\u30c7\u30b6\u30a4\u30f3\u306b\u5927\u304d\u304f\u8ca2\u732e\u3057\u3066\u304a\u308a\u3001\u5927\u5909\u8208\u5473\u6df1\u3044\u624b\u6cd5\u3060\u3068\u601d\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

ACISS<\/a>\u3067\u306f\u3001\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u6e80\u305f\u3059\u5316\u5b66\u69cb\u9020\u3092\u751f\u6210\u3059\u308b\u30d5\u30ec\u30fc\u30e0\u30ef\u30fc\u30af\u300cDeep Quartet\u300d*1<\/a>,2<\/a><\/sup>\u306e\u958b\u767a\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002\u672c\u7a3f\u3067\u306f\u3001\u307e\u305a\u4e0a\u8a18\u306e\u8ad6\u6587\u3092\u53c2\u8003\u306b\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u306e\u8a2d\u5b9a\u3092\u884c\u3044\u3001\u6b21\u306b\u3001Deep Quartet\u3092\u7528\u3044\u3066\u3001\u3053\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u6e80\u305f\u3059\u5316\u5b66\u69cb\u9020\u306e\u751f\u6210\u3092\u884c\u3046\u3053\u3068\u306b\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\u307e\u305a\u306f\u3001\u8ad6\u6587\u3067\u5b9a\u7fa9\u3055\u308c\u3066\u3044\u308b\uff14\u3064\u306eFeature\u3092\u53c2\u8003\u306b\u56f3\uff11\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092LigandScout<\/a>\u3092\u7528\u3044\u3066\u8a2d\u5b9a\u3057\u307e\u3057\u305f\u3002\u8ad6\u6587\u3067\u306f\u6c34\u7d20\u7d50\u5408\u30c9\u30ca\u30fc\u306eFeature\u306f\u3001\uff0b\u96fb\u8377\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u304c\u3001\u7d50\u5408\u76f8\u624b\u304c\u4e3b\u9396\u306e\u30ab\u30eb\u30dc\u30cb\u30eb\u306e\u305f\u3081\u3001\u672c\u7a3f\u3067\u306f\u3001\u6c34\u7d20\u7d50\u5408\u30c9\u30ca\u30fc\u3068\u3057\u307e\u3057\u305f\uff08\u305f\u3060\u3057\u3001\u3053\u306eFeature\u306f\u3001\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306eArg3\u306b\u7531\u6765\u3057\u3066\u3044\u308b\u305f\u3081\u3001\uff0b\u96fb\u8377\u306f\u963b\u5bb3\u6d3b\u6027\u306b\u91cd\u8981\u306a\u306e\u304b\u3082\u3057\u308c\u307e\u305b\u3093\uff09\u3002\u307e\u305f\u3001\u758e\u6c34Feature\u306e\u4f4d\u7f6e\u304c\u3001\u8ad6\u6587\u3068\u306f\u82e5\u5e72\u7570\u306a\u3063\u3066\u3044\u308b\u304b\u3068\u601d\u3044\u307e\u3059\u304c\u3001\u3068\u308a\u3042\u3048\u305a\u3001\u56f3\uff11\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f7f\u3063\u3066\u307f\u305f\u3044\u3068\u601d\u3044\u307e\u3059\u3002\u7d50\u6676\u69cb\u9020\u306f\u3001\u8ad6\u6587\u3068\u540c\u3058PDB(ID:7WMC<\/a>)\u3092\u5229\u7528\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n

\"\"
\u56f3\uff11 \u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u304b\u3089\u5c0e\u51fa\u3055\u308c\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2<\/figcaption><\/figure>\n\n\n\n

\u56f3\uff11\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u4f7f\u3063\u3066\u3001Deep Quartet\u3092\u5b9f\u884c\u3057\u307e\u3057\u305f\u3002\u5b66\u7fd2\u306e\u30b9\u30c6\u30c3\u30d7\u3068\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30b9\u30b3\u30a2\u306e\u95a2\u4fc2\u3092\u56f3\uff12\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\"\"
\u56f3\uff12\u3000\u5b66\u7fd2\u30b9\u30c6\u30c3\u30d7\u3068\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30b9\u30b3\u30a2<\/figcaption><\/figure>\n\n\n\n

500 STEP\u304f\u3089\u3044\u3067\u3001\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30b9\u30b3\u30a2\uff08\u5e73\u5747\uff09\u304c0.8\u3092\u8d85\u3048\u3066\u304a\u308a\u3001\u9069\u5207\u306b\u5b66\u7fd2\u304c\u9032\u3093\u3067\u3044\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002\u6700\u7d42\u7684\u306bDeep Quartet\u3067\u751f\u6210\u3055\u308c\u305f\u5316\u5408\u7269\u306e\uff11\u3064\uff08\u5316\u5408\u7269A\uff09\u3092\u56f3\uff13\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\"\"
\u56f3\uff13\u3000\u5316\u5408\u7269A\u306e\u69cb\u9020\u5f0f<\/figcaption><\/figure>\n\n\n\n

\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u3068\u5316\u5408\u7269A\u306e\u91cd\u306d\u5408\u308f\u305b\u3092\u56f3\uff14\u306b\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n

\"\"
\u56f3\uff14 \u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u3068\u5316\u5408\u7269A\u306e\u91cd\u306d\u5408\u308f\u305b<\/figcaption><\/figure>\n\n\n\n

\u5316\u5408\u7269A\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30b9\u30b3\u30a2\u306f\u30010.96\uff08\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u30b9\u30b3\u30a2\u306e\u6700\u5927\u306f1.0\uff09\u3067\u3042\u308a\u3001\u8a2d\u5b9a\u3057\u305f\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u307b\u307c\u5b8c\u5168\u306b\u6e80\u305f\u3057\u3066\u3044\u307e\u3059\u3002Feature\u9593\u306e\u8ddd\u96e2\u304c\u5c11\u3057\u9577\u3044\u305f\u3081\u3001\u69cb\u9020\u751f\u6210\u306b\u306f\u96e3\u3057\u3044\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3060\u3068\u601d\u3044\u307e\u3057\u305f\u304c\u3001Deep Quartet\u306b\u3088\u308a\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u6e80\u305f\u3059\u5316\u5b66\u69cb\u9020\u306e\u751f\u6210\u304c\u7121\u4e8b\u306b\u3067\u304d\u307e\u3057\u305f\u3002<\/p>\n\n\n\n

\u8ad6\u6587\u4e2d\u3067\u30c7\u30b6\u30a4\u30f3\u3055\u308c\u305f\u5316\u5408\u7269(No. 13)\u3068NNMT\u306e\u7d50\u6676\u69cb\u9020\u306f\u3001PDB(ID:7WMT<\/a>)\u306b\u516c\u958b\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u6700\u5f8c\u306b\u3001\u5316\u5408\u7269A\u3068\u5316\u5408\u7269(No. 13)\u306e\u91cd\u306d\u5408\u308f\u305b\u3092\u56f3\uff15\u306b\u793a\u3057\u307e\u3059\u3002\u8ad6\u6587\u3092\u53c2\u8003\u306b\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u8a2d\u5b9a\u3057\u307e\u3057\u305f\u306e\u3067\u3001\u5316\u5408\u7269A\u3068\u5316\u5408\u7269(No. 13)\u306e\u6c34\u7d20\u7d50\u5408\u30c9\u30ca\u30fc\u3001\u30a2\u30af\u30bb\u30d7\u30bf\u30fc\u3001\u758e\u6c34\u57fa\u306e\u4f4d\u7f6e\u306f\u3001\u307b\u307c\u4e00\u81f4\u3057\u3066\u3044\u307e\u3059\u3002\u305f\u3060\u3057\u3001\u758e\u6c34Feature\u306b\u3064\u3044\u3066\u306f\u3001\u3082\u3046\u5c11\u3057\u8abf\u6574\u304c\u5fc5\u8981\u3060\u3068\u8003\u3048\u3066\u307e\u3059\u3002<\/p>\n\n\n\n

\"\"
\u56f3\uff15\u3000\u5316\u5408\u7269A\u3068\u5316\u5408\u7269\uff08No. 13\uff09\u306e\u91cd\u306d\u5408\u308f\u305b<\/figcaption><\/figure>\n\n\n\n

\u672c\u7a3f\u3067\u306f\u3001\u8ad6\u6587\u3067\u767a\u8868\u3055\u308c\u305f\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u60c5\u5831\u3092\u7528\u3044\u3066\u3001Deep Quartet\u3092\u5b9f\u884c\u3057\u3066\u307f\u307e\u3057\u305f\u3002\u30d5\u30a1\u30fc\u30de\u30b3\u30d5\u30a9\u30a2\u3092\u9069\u5207\u306b\u8a2d\u5b9a\u3067\u304d\u308b\u30b1\u30fc\u30b9\u306b\u304a\u3044\u3066\u306f\u3001\u74b0\u72b6\u30da\u30d7\u30c1\u30c9\u306e\u4f4e\u5206\u5b50\u5316\u306b\u304a\u3044\u3066\u3082\u3001Deep Quartet\u304c\u6709\u52b9\u306b\u6a5f\u80fd\u3059\u308b\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u3002<\/p>\n\n\n\n

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

<\/p>\n","protected":false},"excerpt":{"rendered":"

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