{"id":3949,"date":"2026-07-29T13:34:43","date_gmt":"2026-07-29T04:34:43","guid":{"rendered":"https:\/\/neuron.catholic.ac.kr\/?p=3949"},"modified":"2026-07-30T11:40:09","modified_gmt":"2026-07-30T02:40:09","slug":"diffsbdd-%ec%82%ac%ec%9a%a9%eb%b2%95","status":"publish","type":"post","link":"https:\/\/neuron.catholic.ac.kr\/?p=3949","title":{"rendered":"Cho&#8217; Project"},"content":{"rendered":"\n<p>\ucca8\ubd80\ub41c DIO1.cif\ub97c \uc9c1\uc811 \ud655\uc778\ud55c \uacb0\uacfc, \ub2e4\uc74c \uc0ac\ud56d\uc744 \uba3c\uc800 \ubc18\uc601\ud574\uc57c \ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<figure class=\"wp-block-table\"><table class=\"has-fixed-layout\"><thead><tr><th>\ud56d\ubaa9<\/th><th>\ud655\uc778 \uacb0\uacfc<\/th><\/tr><\/thead><tbody><tr><td>\ub2e8\ubc31\uc9c8 chain<\/td><td>A\uc640 B, \uac01\uac01 216\uac1c \uc794\uae30<\/td><\/tr><tr><td>\ud3ec\ud568\ub41c ligand<\/td><td>chain C\uc758 <code>LIG_C<\/code> 1\uac1c<\/td><\/tr><tr><td>A:92<\/td><td>THR<\/td><\/tr><tr><td>A:93<\/td><td><strong>SEC, selenocysteine<\/strong><\/td><\/tr><tr><td>A:123<\/td><td>GLU<\/td><\/tr><tr><td>A:141<\/td><td>HIS<\/td><\/tr><tr><td>\ud45c\uc801 \uc794\uae30 \uc2e0\ub8b0\ub3c4<\/td><td>\ud574\ub2f9 \ubd80\uc704\uc758 AlphaFold confidence \uac12\uc774 \ub300\uccb4\ub85c \uc57d 95\u201399\ub85c \ub192\uc74c<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<p>\ud604\uc7ac ligand C\ub294 A:93\uacfc\ub294 \uc57d 3.4 \u00c5\ub85c \uac00\uae5d\uc9c0\ub9cc, A:123\uacfc\ub294 \uc57d 8.8 \u00c5, A:141\uacfc\ub294 \uc57d 14.5 \u00c5 \ub5a8\uc5b4\uc838 \uc788\uc2b5\ub2c8\ub2e4. \ub530\ub77c\uc11c \uc774\ubc88 \ubaa9\uc801\uc5d0\ub294 <code>--ref_ligand C:1<\/code>\ubcf4\ub2e4 <strong><code>--resi_list<\/code>\ub85c \ud45c\uc801 pocket\uc744 \uc9c1\uc811 \uc815\uc758<\/strong>\ud574\uc57c \ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p>\ub610\ud55c DiffSBDD\ub294 \ub0b4\ubd80\uc801\uc73c\ub85c <code>Bio.PDB.PDBParser<\/code>\ub97c \uc0ac\uc6a9\ud558\uc5ec <strong>PDB \ud30c\uc77c\ub9cc \uc77d\uc73c\uba70<\/strong>, <code>--resi_list A:92 A:93 ...<\/code> \ud615\uc2dd\uc73c\ub85c \uc9c0\uc815\ub41c \uc794\uae30\ub9cc pocket representation\uc5d0 \uc0ac\uc6a9\ud569\ub2c8\ub2e4. \uacf5\uc2dd CrossDocked full-atom \ubaa8\ub378\uc758 \uc6d0\uc18c encoder\uc5d0\ub294 selenium\uc774 \uc5c6\uc73c\ubbc0\ub85c SEC93\uc758 Se\ub97c \uadf8\ub300\ub85c \uc0ac\uc6a9\ud558\uba74 \uc624\ub958\uac00 \ub0a0 \uac00\ub2a5\uc131\uc774 \ub192\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<p>\ub530\ub77c\uc11c \ub2e4\uc74c \uc21c\uc11c\uac00 \uac00\uc7a5 \uc548\uc804\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ol class=\"wp-block-list\">\n<li>\uc6d0\ubcf8 CIF \ubcf4\uc874<\/li>\n\n\n\n<li>DiffSBDD \uc804\uc6a9 PDB \uc0dd\uc131<\/li>\n\n\n\n<li>SEC93\uc744 \uc88c\ud45c\ub294 \uc720\uc9c0\ud55c \ucc44 CYS93\uc758 S\ub85c \uadfc\uc0ac<\/li>\n\n\n\n<li>20\uac1c\ubcf4\ub2e4 \ub9ce\uc740 \ud6c4\ubcf4\ub97c \uc0dd\uc131<\/li>\n\n\n\n<li>\ub124 \ud45c\uc801 \uc794\uae30\uc5d0 \ubaa8\ub450 \uac00\uae4c\uc6b4 \ud6c4\ubcf4\ub9cc \uc120\ubcc4<\/li>\n\n\n\n<li>\ucd5c\uc885 20\uac1c\ub97c \uc800\uc7a5<\/li>\n<\/ol>\n\n\n\n<hr class=\"wp-block-separator has-alpha-channel-opacity\"\/>\n\n\n\n<h3 class=\"wp-block-heading\">* \uacb0\uacfc\ub97c \u201cDIO1 \uacb0\ud569 \uc57d\ubb3c\u201d\ub85c \ud574\uc11d\ud558\uba74 \uc548 \ub418\ub294 \uc774\uc720<\/h3>\n\n\n\n<p><code>DIO1_top20.sdf<\/code>\uc758 \ud6c4\ubcf4\ub294 \ub2e4\uc74c \uc870\uac74\uc744 \ub9cc\uc871\ud558\ub294&nbsp;<strong>de novo \uc0dd\uc131 \ud6c4\ubcf4\ubb3c\uc9c8<\/strong>\uc785\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\ud654\ud559\uc801\uc73c\ub85c sanitization \uac00\ub2a5<\/li>\n\n\n\n<li>\uc11c\ub85c \uc911\ubcf5\ub418\uc9c0 \uc54a\uc74c<\/li>\n\n\n\n<li>\uc0dd\uc131 pose\uac00 A:92, A:93, A:123, A:141 \ubaa8\ub450\uc5d0 5 \u00c5 \uc774\ub0b4\ub85c \uc811\uadfc<\/li>\n\n\n\n<li>\uae30\ubcf8\uc801\uc778 drug-likeness \uc9c0\ud45c \uacc4\uc0b0 \uc644\ub8cc<\/li>\n<\/ul>\n\n\n\n<p>\uadf8\ub7ec\ub098 \ub2e4\uc74c\uc740 \uc544\uc9c1 \uc785\uc99d\ub418\uc9c0 \uc54a\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uc2e4\uc81c DIO1 \uacb0\ud569<\/li>\n\n\n\n<li>DIO1 \ud6a8\uc18c\ud65c\uc131 \uc5b5\uc81c<\/li>\n\n\n\n<li>selenium\uacfc\uc758 \uc801\uc808\ud55c \uc804\uc790\uc801 \uc0c1\ud638\uc791\uc6a9<\/li>\n\n\n\n<li>\ub2e8\ubc31\uc9c8 \uc804\uccb4 \uad6c\uc870\uc5d0\uc11c\uc758 steric clash \ubd80\uc7ac<\/li>\n\n\n\n<li>\uc548\uc815\uc801\uc778 binding pose<\/li>\n\n\n\n<li>\uc120\ud0dd\uc131 \ubc0f \ub3c5\uc131<\/li>\n<\/ul>\n\n\n\n<p>\ud2b9\ud788 DiffSBDD\ub294 \uc9c0\uc815\ub41c pocket \uc794\uae30\ub9cc \uc0dd\uc131 \uc870\uac74\uc73c\ub85c \uc0ac\uc6a9\ud558\uba70, \uc0dd\uc131 \ud6c4&nbsp;<code>--relax<\/code>\ub3c4 \ub2e8\ubc31\uc9c8 \uc804\uccb4\ub97c \uace0\ub824\ud558\uc9c0 \uc54a\uc2b5\ub2c8\ub2e4. \uacf5\uc2dd \ubb38\uc11c \uc5ed\uc2dc&nbsp;<code>--relax<\/code>\uac00 \ub2e8\ubc31\uc9c8\uc744 \uace0\ub824\ud558\uc9c0 \uc54a\uc544 clash\ub97c \uc720\ubc1c\ud560 \uc218 \uc788\ub2e4\uace0 \uba85\uc2dc\ud569\ub2c8\ub2e4. \ub530\ub77c\uc11c \uc774\ubc88 \ub2e8\uacc4\uc5d0\uc11c\ub294&nbsp;<code>--relax<\/code>\ub97c \uc0ac\uc6a9\ud558\uc9c0 \uc54a\ub294 \uac83\uc774 \uc801\uc808\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p>\ub2e4\uc74c \uac80\uc99d \ub2e8\uacc4\uc5d0\uc11c\ub294 \uc6d0\ub798\uc758&nbsp;<strong>SEC\/Se\ub97c \ubcf5\uc6d0\ud55c A\/B dimer \uad6c\uc870<\/strong>\ub97c \uc0ac\uc6a9\ud558\uc5ec GNINA \ub610\ub294 \ub2e4\ub978 docking\uc73c\ub85c \uc7ac\ubc30\uce58\u00b7\uc810\uc218\ud654\ud558\uace0, selenium parameter\ub97c \ud3ec\ud568\ud55c MD\ub85c \uac80\uc99d\ud574\uc57c \ud569\ub2c8\ub2e4. \ub610\ud55c \ucca8\ubd80 \uad6c\uc870\uc5d0\uc11c\ub294 chain B\ub3c4 \ud45c\uc801 \ubd80\uc704 \uac00\uae4c\uc774\uc5d0 \uc788\uc73c\ubbc0\ub85c, \ud6c4\uc18d docking\uc5d0\uc11c\ub294 chain A\ub9cc\uc774 \uc544\ub2c8\ub77c&nbsp;<code>DIO1_AB_native_no_ligand.pdb<\/code>\ub97c \uae30\uc900\uc73c\ub85c \uc804\uccb4 \uc785\uccb4\uc7a5\uc560\ub97c \ud655\uc778\ud558\ub294 \uac83\uc774 \uc548\uc804\ud569\ub2c8\ub2e4.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\ucca8\ubd80\ub41c DIO1.cif\ub97c \uc9c1\uc811 \ud655\uc778\ud55c \uacb0\uacfc, \ub2e4\uc74c \uc0ac\ud56d\uc744 \uba3c\uc800 \ubc18\uc601\ud574\uc57c \ud569\ub2c8\ub2e4. \ud56d\ubaa9 \ud655\uc778 \uacb0\uacfc \ub2e8\ubc31\uc9c8 chain A\uc640 B, \uac01\uac01 216\uac1c \uc794\uae30 \ud3ec\ud568\ub41c ligand chain C\uc758 LIG_C 1\uac1c A:92 THR A:93 SEC, selenocysteine A:123 GLU A:141 HIS \ud45c\uc801 \uc794\uae30 \uc2e0\ub8b0\ub3c4 \ud574\ub2f9 \ubd80\uc704\uc758 AlphaFold confidence \uac12\uc774 \ub300\uccb4\ub85c \uc57d 95\u201399\ub85c \ub192\uc74c \ud604\uc7ac ligand C\ub294 A:93\uacfc\ub294 \uc57d 3.4 \u00c5\ub85c \uac00\uae5d\uc9c0\ub9cc,&hellip;&nbsp;<a href=\"https:\/\/neuron.catholic.ac.kr\/?p=3949\" rel=\"bookmark\">\ub354 \ubcf4\uae30 &raquo;<span class=\"screen-reader-text\">Cho&#8217; Project<\/span><\/a><\/p>\n","protected":false},"author":3,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"neve_meta_sidebar":"","neve_meta_container":"","neve_meta_enable_content_width":"","neve_meta_content_width":0,"neve_meta_title_alignment":"","neve_meta_author_avatar":"","neve_post_elements_order":"","neve_meta_disable_header":"","neve_meta_disable_footer":"","neve_meta_disable_title":"","_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[24],"tags":[],"class_list":["post-3949","post","type-post","status-publish","format-standard","hentry","category-ai"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.7 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Cho&#039; Project - Neuropharm<\/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:\/\/neuron.catholic.ac.kr\/?p=3949\" \/>\n<meta property=\"og:locale\" content=\"ko_KR\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Cho&#039; Project - Neuropharm\" \/>\n<meta property=\"og:description\" content=\"\ucca8\ubd80\ub41c DIO1.cif\ub97c \uc9c1\uc811 \ud655\uc778\ud55c \uacb0\uacfc, \ub2e4\uc74c \uc0ac\ud56d\uc744 \uba3c\uc800 \ubc18\uc601\ud574\uc57c \ud569\ub2c8\ub2e4. \ud56d\ubaa9 \ud655\uc778 \uacb0\uacfc \ub2e8\ubc31\uc9c8 chain A\uc640 B, \uac01\uac01 216\uac1c \uc794\uae30 \ud3ec\ud568\ub41c ligand chain C\uc758 LIG_C 1\uac1c A:92 THR A:93 SEC, selenocysteine A:123 GLU A:141 HIS \ud45c\uc801 \uc794\uae30 \uc2e0\ub8b0\ub3c4 \ud574\ub2f9 \ubd80\uc704\uc758 AlphaFold confidence \uac12\uc774 \ub300\uccb4\ub85c \uc57d 95\u201399\ub85c \ub192\uc74c \ud604\uc7ac ligand C\ub294 A:93\uacfc\ub294 \uc57d 3.4 \u00c5\ub85c \uac00\uae5d\uc9c0\ub9cc,&hellip;&nbsp;\ub354 \ubcf4\uae30 &raquo;Cho&#8217; Project\" 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