{"id":3745,"date":"2024-04-24T10:49:38","date_gmt":"2024-04-24T01:49:38","guid":{"rendered":"https:\/\/bdsl.jbnu.ac.kr\/blog\/?p=3745"},"modified":"2026-05-12T10:52:49","modified_gmt":"2026-05-12T01:52:49","slug":"mid-term-project-deep-learning-and-drug-discovery","status":"publish","type":"post","link":"https:\/\/bdsl.jbnu.ac.kr\/blog\/mid-term-project-deep-learning-and-drug-discovery\/","title":{"rendered":"Mid-term project &#8211; Deep Learning and Drug Discovery"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\">1. \uc18c\uac1c<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">\ubcf8 \uacfc\uc81c\ub294 \uc2e0\uc57d \uac1c\ubc1c \uacfc\uc815 \uc911 hit discovery \uacfc\uc815\uc5d0 \ub300\ud574 \ubcf5\uc2b5\ud558\uace0, \uc2e4\uc81c \uc5f0\uad6c\uc5d0\uc11c \ub370\uc774\ud130\uc640 deep learning \uae30\ubc18 \ubc29\ubc95\uc774 \uc5b4\ub5bb\uac8c \ud65c\uc6a9\ub420 \uc218 \uc788\ub294\uc9c0\ub97c \uc774\ud574\ud558\ub294 \uac83\uc744 \ubaa9\ud45c\ub85c \ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ud2b9\ud788, \ub370\uc774\ud130\ub97c \uc218\uc9d1\ud558\uace0 \ubd84\uc11d\ud558\uba70, computational \ubc0f AI \uae30\ubc18 \ubc29\ubc95\uc744 \uc774\uc6a9\ud574 \ubb38\uc81c\ub97c \ud574\uacb0\ud558\ub294 \uacfc\uc815\uc744 \uc9c1\uc811 \uacbd\ud5d8\ud568\uc73c\ub85c\uc368 \ub370\uc774\ud130 \uae30\ubc18 \uc5f0\uad6c(data-driven research)\uc758 \uc804\uccb4 \ud750\ub984\uc744 \uc774\ud574\ud558\ub294 \ub370 \ubaa9\uc801\uc774 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ud559\uc0dd\ub4e4\uc740 \uacfc\uc81c \uc218\ud589\uc744 \ud1b5\ud574 \ub2e4\uc74c\uacfc \uac19\uc740 \ub0b4\uc6a9\uc744 \ud559\uc2b5\ud558\uac8c \ub429\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>biological problem\uc744 computational problem\uc73c\ub85c \ubcc0\ud658\ud558\ub294 \uacfc\uc815<\/li>\n\n\n\n<li>\ub370\uc774\ud130\ub97c \ud65c\uc6a9\ud558\uc5ec \uac00\uc124\uc744 \uc124\uc815\ud558\uace0 \uac80\uc99d\ud558\ub294 \uacfc\uc815<\/li>\n\n\n\n<li>deep learning \ubc0f bioinformatics \ubc29\ubc95\uc758 \ud65c\uc6a9 \ubc29\uc2dd<\/li>\n\n\n\n<li>modern drug discovery\uc5d0\uc11c AI \uae30\uc220\uc758 \uc5ed\ud560<\/li>\n\n\n\n<li>\uc5f0\uad6c \uacb0\uacfc\ub97c \ud574\uc11d\ud558\uace0 \ub17c\ub9ac\uc801\uc73c\ub85c \uc124\uba85\ud558\ub294 \uacfc\uc815<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">\ubcf8 \uacfc\uc81c\ub294 \ub2e8\uc21c\ud788 \ub3c4\uad6c\ub97c \uc0ac\uc6a9\ud558\ub294 \uac83\uc5d0 \uadf8\uce58\uc9c0 \uc54a\uace0, \ub370\uc774\ud130 \uae30\ubc18 \uc5f0\uad6c\uac00 \uc2e4\uc81c\ub85c \uc5b4\ub5bb\uac8c \uc218\ud589\ub418\ub294\uc9c0\ub97c \uc774\ud574\ud558\ub294 \ub370 \uc911\uc810\uc744 \ub461\ub2c8\ub2e4.<br><\/p>\n\n\n\n<h3 class=\"wp-block-heading\">1.1. \ubaa9\ud45c<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\ubcf8 \uacfc\uc81c\ub294 \uc2e0\uc57d \uac1c\ubc1c \uacfc\uc815\uc5d0\uc11c \ucd08\uae30 \uc120\ub3c4\ubb3c\uc9c8(hit) \ubc1c\uad74 \uacfc\uc815\uc744 \uc9c1\uc811 \uacc4\ud68d\ud558\uace0 \uc2e4\uc2b5\ud574\ubcf4\ub294 \uac83\uc744 \ubaa9\ud45c\ub85c \ud569\ub2c8\ub2e4. \ud559\uc0dd\ub4e4\uc740 \uc9c8\ubcd1 \uae30\uc804 \uc870\uc0ac, \uc57d\ubb3c \ud0c0\uac9f \uc120\uc815, \ub370\uc774\ud130 \uc218\uc9d1, deep learning \uae30\ubc18 \uc608\uce21 \ubaa8\ub378 \uac1c\ubc1c, \uadf8\ub9ac\uace0 \ud6c4\ubcf4 \ud654\ud569\ubb3c \ud0d0\uc0c9 \uacfc\uc815\uc744 \uc218\ud589\ud558\uba74\uc11c AI \uae30\ubc18 \uc2e0\uc57d \uac1c\ubc1c \uc5f0\uad6c \ud750\ub984\uc744 \uacbd\ud5d8\ud558\uac8c \ub429\ub2c8\ub2e4.<br><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc774\ub97c \ud1b5\ud574 \ub2e4\uc74c\uacfc \uac19\uc740 \ubaa9\ud45c\ub97c \ub2ec\uc131\ud558\uace0\uc790 \ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ol class=\"wp-block-list\">\n<li>\uc2e0\uc57d \uac1c\ubc1c \uacfc\uc815\uc5d0 \ub300\ud55c \uc774\ud574 \uc99d\uc9c4\n<ul class=\"wp-block-list\">\n<li>\uc9c8\ubcd1 \uae30\uc804 \ubd84\uc11d\ubd80\ud130 hit discovery\uae4c\uc9c0\uc758 \uc804\ubc18\uc801\uc778 drug discovery workflow\ub97c \uc774\ud574\ud569\ub2c8\ub2e4.<\/li>\n\n\n\n<li>\ub370\uc774\ud130 \uae30\ubc18 \ubc0f AI \uae30\ubc18 \uc811\uadfc\ubc95\uc774 \ud604\ub300 \uc2e0\uc57d \uac1c\ubc1c\uc5d0\uc11c \uc5b4\ub5bb\uac8c \ud65c\uc6a9\ub418\ub294\uc9c0 \ud559\uc2b5\ud569\ub2c8\ub2e4.<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li>\uc804\uc0b0\ud559\uc801 \ubb38\uc81c \ud574\uacb0 \ub2a5\ub825 \ubc30\uc591\n<ul class=\"wp-block-list\">\n<li>\uc2e4\uc81c \uc0dd\ubb3c\ud559\uc801 \ubb38\uc81c\ub97c computational problem\uc73c\ub85c \ubcc0\ud658\ud558\ub294 \uacfc\uc815\uc744 \uacbd\ud5d8\ud569\ub2c8\ub2e4.<\/li>\n\n\n\n<li>\uc0dd\ubb3c\ud559 \ub370\uc774\ud130 \uc218\uc9d1 \ubc0f \ubd84\uc11d \ub2a5\ub825\uc744 \uc775\ud799\ub2c8\ub2e4.<\/li>\n\n\n\n<li>Deep learning \ubc0f bioinformatics \ubc29\ubc95\uc744 \ud65c\uc6a9\ud558\uc5ec \ubb38\uc81c\ub97c \ud574\uacb0\ud558\ub294 \ub2a5\ub825\uc744 \ud559\uc2b5\ud569\ub2c8\ub2e4.<\/li>\n\n\n\n<li>\uc608\uce21 \ubaa8\ub378\uc758 \uacb0\uacfc\ub97c \ud574\uc11d\ud558\uace0 biological relevance\ub97c \ud3c9\uac00\ud558\ub294 \ub2a5\ub825\uc744 \ud5a5\uc0c1\uc2dc\ud0b5\ub2c8\ub2e4.<\/li>\n<\/ul>\n<\/li>\n<\/ol>\n\n\n\n<p class=\"wp-block-paragraph\">\uad81\uadf9\uc801\uc73c\ub85c \ubcf8 \uacfc\uc81c\ub294 \ud559\uc0dd\ub4e4\uc774 \ub2e8\uc21c\ud55c \uc774\ub860 \ud559\uc2b5\uc744 \ub118\uc5b4, \uc2e4\uc81c \ub370\uc774\ud130\uc640 AI \uae30\ubc18 \ubc29\ubc95\uc744 \ud65c\uc6a9\ud558\uc5ec \uc2e0\uc57d \uac1c\ubc1c \ubb38\uc81c\ub97c \ud574\uacb0\ud558\ub294 \uc5f0\uad6c \uacfc\uc815\uc744 \uacbd\ud5d8\ud558\ub294 \ub370 \ubaa9\uc801\uc774 \uc788\uc2b5\ub2c8\ub2e4.<br><\/p>\n\n\n\n<h3 class=\"wp-block-heading\">1.2. \uc218\ud589 \ub0b4\uc6a9 \uc694\uc57d<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\ud559\uc0dd\ub4e4\uc740 \uba3c\uc800 \ubb38\ud5cc \uc870\uc0ac\ub97c \ud1b5\ud574 \ud2b9\uc815 \uc9c8\ubcd1\uc758 \ubc1c\uc0dd \uae30\uc804\uacfc \uad00\ub828\ub41c \uc0dd\ubb3c\ud559\uc801 \ubc30\uacbd\uc744 \uc870\uc0ac\ud558\uace0, \uce58\ub8cc\uc5d0 \ud65c\uc6a9 \uac00\ub2a5\ud55c \uc57d\ubb3c \ud0c0\uac9f(drug target)\uc744 \uc120\uc815\ud569\ub2c8\ub2e4. \uc774\ud6c4, \uc120\uc815\ud55c \ud0c0\uac9f\uc5d0 \uacb0\ud569\ud558\ub294 \ud654\ud569\ubb3c \uc815\ubcf4\ub97c ChEMBL \ub370\uc774\ud130\ubca0\uc774\uc2a4\uc5d0\uc11c \uc218\uc9d1\ud558\uc5ec \ud0c0\uac9f \uacb0\ud569 \ud654\ud569\ubb3c \ub370\uc774\ud130\uc14b\uc744 \uad6c\ucd95\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uad6c\ucd95\ud55c \ub370\uc774\ud130\ub97c \uae30\ubc18\uc73c\ub85c ligand based drug-target interaction deep learning model\uc744 \uc124\uacc4\ud558\uace0 \ud559\uc2b5\uc2dc\ucf1c, \ud2b9\uc815 \ud654\ud569\ubb3c\uc774 \uc57d\ubb3c \ud0c0\uac9f\uc5d0 \uacb0\ud569\ud560 \uac00\ub2a5\uc131\uc744 \uc608\uce21\ud558\ub294 AI \uae30\ubc18 \ubaa8\ub378\uc744 \uac1c\ubc1c\ud569\ub2c8\ub2e4. \uc774\ud6c4, \uc644\uc131\ub41c \uc608\uce21 \ubaa8\ub378\uc744 \ud654\ud569\ubb3c \ub370\uc774\ud130\ubca0\uc774\uc2a4\uc5d0 \uc801\uc6a9\ud558\uc5ec \uc0c8\ub85c\uc6b4 \ud0c0\uac9f \uacb0\ud569 \ud6c4\ubcf4 \ud654\ud569\ubb3c\uc744 \ud0d0\uc0c9\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ucd5c\uc885\uc801\uc73c\ub85c \ud559\uc0dd\ub4e4\uc740 \uc608\uce21\ub41c \ud6c4\ubcf4 \ud654\ud569\ubb3c\uc758 \uad6c\uc870(structure), \uae30\ub2a5(function), \uadf8\ub9ac\uace0 \uc608\uc0c1\ub418\ub294 biological relevance\ub97c \uc870\uc0ac\ud558\uace0 \uc815\ub9ac\ud569\ub2c8\ub2e4. \uc774\ub97c \ud1b5\ud574 AI \uae30\ubc18 hit discovery \uacfc\uc815\uc758 \uc804\uccb4 \ud750\ub984\uc744 \uc774\ud574\ud558\uace0, \ub370\uc774\ud130 \uae30\ubc18 \uc2e0\uc57d \uac1c\ubc1c \uc5f0\uad6c \uacfc\uc815\uc744 \uacbd\ud5d8\ud558\uac8c \ub429\ub2c8\ub2e4.<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">1.3. \uacfc\uc81c \uc218\ud589 \ubc29\ubc95<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\uc911\uac04\uace0\uc0ac \uc774\uc804\uc5d0 \ud559\uc2b5\ud55c \ub0b4\uc6a9\uc744 \ubc14\ud0d5\uc73c\ub85c, \ud2b9\uc815 \uc9c8\ubcd1 \uad00\ub828 \uc720\uc804\uc790 \ub610\ub294 \uc57d\ubb3c \ud0c0\uac9f\uc5d0 \uacb0\ud569\ud560 \uc218 \uc788\ub294 \ud654\ud569\ubb3c\uc744 \uc608\uce21\ud558\ub294 AI \uae30\ubc18 drug discovery \uacfc\uc81c\ub97c \uc218\ud589\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uacfc\uc81c\ub294 \ub450 \uac1c\uc758 Jupyter Notebook \ud30c\uc77c\uc744 \uc791\uc131\ud558\ub294 \ubc29\uc2dd\uc73c\ub85c \uc9c4\ud589\ub429\ub2c8\ub2e4.<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">1. \uc5f0\uad6c\ub178\ud2b8.ipynb<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">\uc5f0\uad6c\ub97c \uc218\ud589\ud558\ub294 \uacfc\uc815\uc5d0\uc11c \uc870\uc0ac\ud55c \ub0b4\uc6a9, \ub370\uc774\ud130 \uc218\uc9d1 \uacfc\uc815, \ubd84\uc11d \ubc29\ubc95, \uacb0\uacfc \ud574\uc11d, \uadf8\ub9ac\uace0 \uc0ac\uc6a9\ud55c code\ub97c \uae30\ub85d\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc5f0\uad6c\ub178\ud2b8\uc5d0\ub294 \ub2e4\uc74c\uacfc \uac19\uc740 \ub0b4\uc6a9\uc744 \ud3ec\ud568\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uc9c8\ubcd1 \ubc0f \uc57d\ubb3c \ud0c0\uac9f \uc870\uc0ac \ub0b4\uc6a9<\/li>\n\n\n\n<li>\ub370\uc774\ud130 \uc218\uc9d1 \uacfc\uc815<\/li>\n\n\n\n<li>\ub370\uc774\ud130 \uc804\ucc98\ub9ac \uacfc\uc815 (molecular fingerprint \uc804\ud658)<\/li>\n\n\n\n<li>Deep learning model \uad6c\uc131 \ubc0f \ud559\uc2b5 \uacfc\uc815<\/li>\n\n\n\n<li>\uacb0\uacfc \ud574\uc11d \ubc0f \uc911\uac04 \ubd84\uc11d \ub0b4\uc6a9<\/li>\n\n\n\n<li>\ucc38\uace0 \ubb38\ud5cc \ubc0f \ub370\uc774\ud130\ubca0\uc774\uc2a4 \uc815\ubcf4<\/li>\n<\/ul>\n\n\n\n<h4 class=\"wp-block-heading\">2. \ubcf4\uace0\uc11c.ipynb<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">\uc5f0\uad6c \uc218\ud589 \uacb0\uacfc \uc804\uccb4\ub97c \uc815\ub9ac\ud558\uc5ec \ub2e4\ub978 \uc0ac\ub78c\uc5d0\uac8c \uc124\uba85\ud558\ub294 \ud615\ud0dc\uc758 \ubcf4\uace0\uc11c\ub97c \uc791\uc131\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ubcf4\uace0\uc11c\uc5d0\ub294 \ub2e4\uc74c\uacfc \uac19\uc740 \ub0b4\uc6a9\uc744 \ud3ec\ud568\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uc5f0\uad6c \ubc30\uacbd \ubc0f \ubaa9\uc801<\/li>\n\n\n\n<li>\uc9c8\ubcd1 \ubc0f \uc57d\ubb3c \ud0c0\uac9f \uc18c\uac1c<\/li>\n\n\n\n<li>\ub370\uc774\ud130\uc14b \uad6c\ucd95 \ubc29\ubc95<\/li>\n\n\n\n<li>Deep learning model \uc18c\uac1c<\/li>\n\n\n\n<li>\uc608\uce21 \uacb0\uacfc \ubc0f \ud6c4\ubcf4 \ud654\ud569\ubb3c \ubd84\uc11d<\/li>\n\n\n\n<li>\uc5f0\uad6c \uacb0\uacfc \ud574\uc11d \ubc0f \ud55c\uacc4\uc810<\/li>\n\n\n\n<li>\uacb0\ub860 \ubc0f \ud5a5\ud6c4 \ubc29\ud5a5<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">\ubcf4\uace0\uc11c\ub294 \uc5f0\uad6c \uacb0\uacfc\ub97c \ub17c\ub9ac\uc801\uc73c\ub85c \uc815\ub9ac\ud558\uc5ec \uc804\ub2ec\ud558\ub294 \ub370 \ubaa9\uc801\uc774 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">1.4. \uacfc\uc81c \uc218\ud589 \uc808\ucc28<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\uacfc\uc81c \uc218\ud589\uc744 \uc704\ud574 \uacfc\uc81c\uc6a9 JupyterLab \ud658\uacbd\uc5d0 \uc811\uc18d\ud55c \ud6c4, terminal\uc5d0\uc11c \uc81c\uacf5\ub41c \uba85\ub839\uc5b4\ub97c \uc2e4\ud589\ud558\uc5ec \uacfc\uc81c \ub514\ub809\ud1a0\ub9ac\ub97c \uc0dd\uc131\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc774\ud6c4, \uc5f0\uad6c\ub97c \uc218\ud589\ud558\uba74\uc11c \uacfc\uc815\uacfc \uacb0\uacfc\ub97c <code>MidTerm_Project<\/code> \ub514\ub809\ud1a0\ub9ac \ub0b4\uc758 <code>1. \uc5f0\uad6c\ub178\ud2b8.ipynb<\/code> \ud30c\uc77c\uc5d0 \uc9c0\uc18d\uc801\uc73c\ub85c \uae30\ub85d\ud569\ub2c8\ub2e4. \ubd84\uc11d \uacfc\uc815\uc5d0\uc11c \uc0ac\uc6a9\ud55c code \ub610\ud55c \ud568\uaed8 \uae30\ub85d\ud574\uc57c \ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc5f0\uad6c \uc218\ud589\uc774 \uc644\ub8cc\ub418\uba74, <code>2. \ubcf4\uace0\uc11c.ipynb<\/code> \ud30c\uc77c\uc5d0 \uc5f0\uad6c\uc758 \uc804\uccb4 \ud750\ub984\uacfc \uacb0\uacfc\ub97c \uc815\ub9ac\ud558\uc5ec \ucd5c\uc885 \ubcf4\uace0\uc11c\ub97c \uc791\uc131\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ubcf8 \uacfc\uc81c\uc5d0\uc11c\ub294 \ub2e8\uc21c\ud788 \uacb0\uacfc\ub9cc \uc81c\uc2dc\ud558\ub294 \uac83\uc774 \uc544\ub2c8\ub77c, \uc5f0\uad6c \uacfc\uc815\uacfc \ubb38\uc81c \ud574\uacb0 \uacfc\uc815\uc744 \uccb4\uacc4\uc801\uc73c\ub85c \uae30\ub85d\ud558\uace0 \uc124\uba85\ud558\ub294 \uac83\uc774 \uc911\uc694\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"bash\" class=\"language-bash\">!cp ..\/shared_data\/MidTerm_Project . -r<\/code><\/pre>\n\n\n\n<h2 class=\"wp-block-heading\">2. \uc5f0\uad6c \uc9c4\ud589<\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">2.1. \uc5f0\uad6c \uc218\ud589 \ubc0f \uae30\ub85d<\/h3>\n\n\n\n<p class=\"wp-block-paragraph\">\uc5f0\uad6c\ub294 \ub2e4\uc74c\uc758 5\ub2e8\uacc4\ub85c \uc218\ud589\ud558\uba70, \ubaa8\ub4e0 \uacfc\uc815\uc740 <code>1. \uc5f0\uad6c\ub178\ud2b8.ipynb<\/code> \ud30c\uc77c\uc5d0 \uae30\ub85d\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ol class=\"wp-block-list\">\n<li>\uc9c8\ud658 \uc120\uc815<\/li>\n\n\n\n<li>\ud0c0\uac9f \uc120\uc815<\/li>\n\n\n\n<li>\ub370\uc774\ud130 \uc218\uc9d1<\/li>\n\n\n\n<li>\uc608\uce21 \ubaa8\ub378 \uad6c\uc131<\/li>\n\n\n\n<li>\uc2e0\uaddc \ud654\ud569\ubb3c \uc608<\/li>\n<\/ol>\n\n\n\n<p class=\"wp-block-paragraph\">\uc5f0\uad6c\ub178\ud2b8\uc5d0\ub294 \uc870\uc0ac\ud55c \ub0b4\uc6a9, \uc0ac\uc6a9\ud55c \ub370\uc774\ud130, \ubd84\uc11d \uacfc\uc815, \uacb0\uacfc \ud574\uc11d, \uadf8\ub9ac\uace0 \uc0ac\uc6a9\ud55c code\ub97c \ud568\uaed8 \uae30\ub85d\ud569\ub2c8\ub2e4. \ub2e8\uc21c\ud788 \uacb0\uacfc\ub9cc \uc815\ub9ac\ud558\ub294 \uac83\uc774 \uc544\ub2c8\ub77c, \uc5f0\uad6c\uac00 \uc5b4\ub5bb\uac8c \uc9c4\ud589\ub418\uc5c8\ub294\uc9c0\ub97c \uccb4\uacc4\uc801\uc73c\ub85c \uae30\ub85d\ud558\ub294 \uac83\uc774 \uc911\uc694\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">1. \uc9c8\ud658 \uc120\uc815 <\/h4>\n\n\n\n<h5 class=\"wp-block-heading\">1.1. \uc9c8\ud658 \uc120\uc815 \uc790\ub8cc \uc870<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\ubb38\ud5cc \uc870\uc0ac\ub97c \ud1b5\ud574 \uc5f0\uad6c \ub300\uc0c1\uc73c\ub85c \uc0ac\uc6a9\ud560 \uc9c8\ud658(disease)\uc744 \uc120\uc815\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc120\ud0dd\ud55c \uc9c8\ud658\uc5d0 \uad00\uc2ec\uc744 \uac00\uc838\uc57c \ud558\ub294 \uc774\uc720\ub97c \uc870\uc0ac\ud558\uace0 \uc815\ub9ac\ud569\ub2c8\ub2e4. \uc608\ub97c \ub4e4\uc5b4 \ub2e4\uc74c\uacfc \uac19\uc740 \uc815\ubcf4\ub97c \uc870\uc0ac\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uc9c8\ud658 \uc720\ubcd1\ub960(prevalence)<\/li>\n\n\n\n<li>\uc9c8\ud658\uc758 \uc2ec\uac01\uc131(severity)<\/li>\n\n\n\n<li>\uc0ac\ub9dd\ub960 \ub610\ub294 \uc0b6\uc758 \uc9c8 \uc800\ud558<\/li>\n\n\n\n<li>\ud604\uc7ac \uce58\ub8cc \ubc29\ubc95\uc758 \ud55c\uacc4<\/li>\n\n\n\n<li>\ud6a8\uacfc\uc801\uc778 \uce58\ub8cc\uc81c\uc758 \ubd80\uc7ac<\/li>\n\n\n\n<li>\uc0ac\ud68c\uc801\u00b7\uacbd\uc81c\uc801 \uc601\ud5a5<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">\uc870\uc0ac\ud55c \uc790\ub8cc\ub294 \ubc18\ub4dc\uc2dc \ucd9c\ucc98(reference)\ub97c \ud568\uaed8 \uae30\ub85d\ud558\uc5ec \uc815\ubcf4\uc758 \uc2e0\ub8b0\uc131\uc744 \uc81c\uc2dc\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">\ucc38\uace0: \ubb38\ud5cc \uc870\uc0ac \uc2dc \ucd9c\ucc98\uc758 \uc2e0\ub8b0\ub3c4 <\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\ubb38\ud5cc \uc870\uc0ac \uc2dc\uc5d0\ub294 \uc790\ub8cc\uc758 \uc2e0\ub8b0\ub3c4\ub97c \uace0\ub824\ud574\uc57c \ud569\ub2c8\ub2e4. \uc77c\ubc18\uc801\uc73c\ub85c \ub2e4\uc74c\uacfc \uac19\uc740 \uc21c\uc11c\ub85c \uc2e0\ub8b0\ub3c4\ub97c \uc0dd\uac01\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<ol class=\"wp-block-list\">\n<li>\ub17c\ubb38 (peer-reviewed article)<\/li>\n\n\n\n<li>\uacf5\uacf5\uae30\uad00 \uc790\ub8cc (\uc815\ubd80\uae30\uad00, \ubcd1\uc6d0, WHO \ub4f1)<\/li>\n\n\n\n<li>\ub274\uc2a4 \uae30\uc0ac<\/li>\n\n\n\n<li>\uc77c\ubc18 \uc6f9 \ubb38\uc11c<\/li>\n<\/ol>\n\n\n\n<p class=\"wp-block-paragraph\">\uc608\ub97c \ub4e4\uc5b4 Wikipedia \uc640 \uac19\uc740 \uc6f9 \ubb38\uc11c\ub3c4 \ub17c\ubb38\uc744 \ucd9c\ucc98\ub85c \uba85\uc2dc\ud558\uace0 \uc788\ub2e4\uba74 \ucc38\uace0 \uc790\ub8cc\ub85c \uc0ac\uc6a9\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4. \uadf8\ub7ec\ub098 \uac00\ub2a5\ud558\uba74 \uc6f9 \ubb38\uc11c \uc790\uccb4\ubcf4\ub2e4\ub294 \uc6d0 \ucd9c\ucc98\uc778 \ub17c\ubb38\uc744 \uc9c1\uc811 \ucc38\uace0\ud558\ub294 \uac83\uc774 \ubc14\ub78c\uc9c1\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">\ucc38\uace0: \uc9c8\ud658 \uc120\uc815 \uc2dc \uc8fc\uc758\uc0ac\ud56d<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Ligand-based DTI (Drug-Target Interaction) \uc608\uce21\uc744 \uc704\ud574\uc11c\ub294 \ucda9\ubd84\ud55c target-ligand \uc0c1\ud638\uc791\uc6a9 \uc815\ubcf4\uac00 \ud544\uc694\ud569\ub2c8\ub2e4. \ub530\ub77c\uc11c \ube44\uad50\uc801 \uc5f0\uad6c\uac00 \ub9ce\uc774 \uc9c4\ud589\ub418\uc5b4 \uc788\uc73c\uba70, \uacf5\uac1c\ub41c \ud654\ud569\ubb3c \ub370\uc774\ud130\uac00 \uc874\uc7ac\ud558\ub294 \uc9c8\ud658 \ubc0f \ud0c0\uac9f\uc744 \uc120\ud0dd\ud558\ub294 \uac83\uc774 \uc88b\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">1.2. \uc2e0\uc57d \uac1c\ubc1c \ud544\uc694\uc131 \uc124\uba85<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\uc218\uc9d1\ud55c \uc790\ub8cc\ub97c \ubc14\ud0d5\uc73c\ub85c \uc65c \ud574\ub2f9 \uc9c8\ud658\uc5d0 \ub300\ud55c \uc2e0\uc57d \uac1c\ubc1c\uc774 \ud544\uc694\ud55c\uc9c0 \uc124\uba85\ud569\ub2c8\ub2e4.<br><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc608\ub97c \ub4e4\uc5b4 \ub2e4\uc74c\uacfc \uac19\uc740 \ub0b4\uc6a9\uc744 \ud3ec\ud568\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uae30\uc874 \uce58\ub8cc\uc81c\uc758 \ud55c\uacc4<\/li>\n\n\n\n<li>\ubd80\uc791\uc6a9 \ubb38\uc81c<\/li>\n\n\n\n<li>\uce58\ub8cc \ud6a8\uacfc \ubd80\uc871<\/li>\n\n\n\n<li>\ub0b4\uc131 \ubb38\uc81c<\/li>\n\n\n\n<li>\uc0c8\ub85c\uc6b4 \uce58\ub8cc \uc804\ub7b5\uc758 \ud544\uc694\uc131<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">\ud574\ub2f9 \ub0b4\uc6a9\uc740 \ucd5c\uc885 \ubcf4\uace0\uc11c\uc758 Introduction \ubd80\ubd84\uc5d0\uc11c \uc9c8\ud658 \uc120\uc815 \uc774\uc720\ub97c \uc124\uba85\ud558\ub294 \ub370 \ud65c\uc6a9\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">2. \ud0c0\uac9f \uc120\uc815<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">\uc9c8\ud658 \uce58\ub8cc\uc758 \ub300\uc0c1\uc774 \ub420 \uc218 \uc788\ub294 \uc720\uc804\uc790 \ub610\ub294 \ub2e8\ubc31\uc9c8(target protein)\uc744 \uc120\uc815\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ubb38\ud5cc \uc870\uc0ac\ub97c \ud1b5\ud574 \ub2e4\uc74c \ub0b4\uc6a9\uc744 \uc870\uc0ac\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uc9c8\ud658 \ubc1c\uc0dd mechanism<\/li>\n\n\n\n<li>\uc9c8\ud658 \uad00\ub828 signaling pathway<\/li>\n\n\n\n<li>\ud0c0\uac9f \ub2e8\ubc31\uc9c8\uc758 \uc0dd\ubb3c\ud559\uc801 \uc5ed\ud560<\/li>\n\n\n\n<li>\ud0c0\uac9f \ub2e8\ubc31\uc9c8\uacfc \uc9c8\ud658\uc758 \uc5f0\uad00\uc131<\/li>\n\n\n\n<li>\uae30\uc874 \uc57d\ubb3c \uac1c\ubc1c \uc0ac\ub840<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">\ud2b9\ud788, \ud0c0\uac9f \ub2e8\ubc31\uc9c8\uc774 \uc9c8\ud658 \ubc1c\uc0dd\uc5d0 \uc5b4\ub5bb\uac8c \uad00\uc5ec\ud558\ub294\uc9c0\uc5d0 \uc9d1\uc911\ud558\uc5ec \uc124\uba85\ud569\ub2c8\ub2e4.<br><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc774 \ub0b4\uc6a9\uc740 \ubcf4\uace0\uc11c\uc758 Introduction \ubd80\ubd84\uc5d0\uc11c \ud0c0\uac9f \uc120\uc815 \uc774\uc720\ub97c \uc124\uba85\ud558\ub294 \ub370 \uc0ac\uc6a9\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h4 class=\"wp-block-heading\">3. \ub370\uc774\ud130 \uc218\uc9d1<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">\ud0c0\uac9f \uacb0\ud569 \ud654\ud569\ubb3c \uc815\ubcf4\ub97c \uc218\uc9d1\ud558\uace0 \ub370\uc774\ud130 \ubd84\uc11d\uc744 \uc2dc\uc791\ud569\ub2c8\ub2e4.<br><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">ChEMBL \uc5d0\uc11c \ub370\uc774\ud130\ub97c \uc218\uc9d1\ud558\uace0, \uc774\ud6c4 machine learning\uc5d0 \uc0ac\uc6a9\ud560 feature \ud615\ud0dc\ub85c \ubcc0\ud658\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">3.1. \ud0c0\uac9f \uacb0\ud569 \ud654\ud569\ubb3c \uc218\uc9d1<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">ChEMBL \uc5d0\uc11c \uc120\ud0dd\ud55c \ud0c0\uac9f\uc5d0 \uacb0\ud569\ud558\ub294 \ud654\ud569\ubb3c \uc815\ubcf4\ub97c \uac80\uc0c9\ud558\uace0, \uacb0\uacfc\ub97c TSV \ud615\uc2dd \ud30c\uc77c\ub85c \uc800\uc7a5\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc800\uc7a5\ud55c \ud30c\uc77c\uc740 <code>MidTerm_Project\/data<\/code> \ud3f4\ub354\ub85c \ubcf5\uc0ac(drag &amp; drop)\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc774 \ub370\uc774\ud130\ub294 positive dataset\uc73c\ub85c \uc0ac\uc6a9\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">\ucd94\uac00 \ub370\uc774\ud130\uc14b<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\ubaa8\ub378 \ud559\uc2b5\uc5d0\ub294 positive dataset\ubfd0 \uc544\ub2c8\ub77c negative dataset\ub3c4 \ud544\uc694\ud569\ub2c8\ub2e4.<br><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ub2e4\uc74c \ud30c\uc77c\uc744 \ud568\uaed8 \uc0ac\uc6a9\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><code>data\/negative_dataset.tsv<\/code>\n<ul class=\"wp-block-list\">\n<li>\ud0c0\uac9f\uacfc \uad00\ub828 \uc5c6\ub294 \ud654\ud569\ubb3c \uc815<\/li>\n<\/ul>\n<\/li>\n\n\n\n<li><code>data\/chemical_library.tsv<\/code>\n<ul class=\"wp-block-list\">\n<li>\uc2e0\uaddc \ud654\ud569\ubb3c \ud0d0\uc0c9\uc5d0 \uc0ac\uc6a9\ud560 \ud654\ud569\ubb3c library<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n\n\n\n<h5 class=\"wp-block-heading\">\ucc38\uace0<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\uc81c\uacf5\ub41c negative dataset \ubc0f chemical library\ub294 \ube44\uad50\uc801 \ubd84\uc790\ub7c9\uc774 \uc791\uace0 (200\u2013299 Da), \ubb3c\uacfc \uae30\ub984\uc5d0 \ube44\uc2b7\ud55c \uc815\ub3c4\ub85c \ub179\ub294 \ud2b9\uc131(AlogP \u2248 0.65)\uc744 \uac00\uc9c0\ub294 \ud654\ud569\ubb3c\ub4e4\ub85c \uad6c\uc131\ub418\uc5b4 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">3.2. \ub370\uc774\ud130 \ub85c\ub4dc (Load data)<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">TSV \ud615\uc2dd\uc758 \ub370\uc774\ud130\ub97c \uc77d\uace0 \ub370\uc774\ud130\uc758 \uad6c\uc870\ub97c \uc870\uc0ac\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Python\uc758 <code>pandas<\/code> library\uc758 <code>read_csv()<\/code> \ud568\uc218\ub97c \uc0ac\uc6a9\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc608\ub97c \ub4e4\uc5b4 \ub2e4\uc74c\uacfc \uac19\uc740 \ub0b4\uc6a9\uc744 \ud655\uc778\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>column \uc774\ub984<\/li>\n\n\n\n<li>\ub370\uc774\ud130 \uac1c\uc218<\/li>\n\n\n\n<li>\uacb0\uce21\uac12 \uc874\uc7ac \uc5ec\ubd80<\/li>\n\n\n\n<li>SMILES \uc815\ubcf4 \uc874\uc7ac \uc5ec\ubd80<\/li>\n<\/ul>\n\n\n\n<h5 class=\"wp-block-heading\">3.3. Feature \uc804\ud658 <\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">Positive dataset\uacfc negative dataset\uc758 SMILES \uc815\ubcf4\ub97c \uc774\uc6a9\ud558\uc5ec molecular fingerprint feature\ub97c \uacc4\uc0b0\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc0dd\uc131\ud55c molecular fingerprint\ub97c feature \ubcc0\uc218 <code>X<\/code>\uc5d0 \uc800\uc7a5\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ub610\ud55c \ub2e4\uc74c\uacfc \uac19\uc774 label \uc815\ubcf4\ub97c \uad6c\uc131\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>positive dataset: <code>1<\/code><\/li>\n\n\n\n<li>negative dataset: <code>0<\/code><\/li>\n<\/ul>\n\n\n\n<h4 class=\"wp-block-heading\">4. \uc608\uce21 \ubaa8\ub378 \uad6c\uc131<\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">\uc608\uce21 \ubaa8\ub378 \uad6c\uc131 \uacfc\uc815\uc744 \uc124\uba85\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Markdown cell\uc5d0\ub294 \uc5b4\ub5a4 \ubaa8\ub378\uc744 \uc0ac\uc6a9\ud560\uc9c0 \uc124\uba85\ud558\uace0, Code cell\uc5d0\ub294 \uc2e4\uc81c \uad6c\ud604 \ucf54\ub4dc\ub97c \uc791\uc131\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">Deep neural network \ubaa8\ub378\uc744 \uad6c\uc131\ud558\uace0 \ud559\uc2b5\ud569\ub2c8\ub2e4. (\uc774\uc804 \uc2e4\uc2b5 code\ub97c \ucc38\uace0\ud569\ub2c8\ub2e4.)<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">\ubaa8\ub378 \ud559\uc2b5<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\ubaa8\ub378 \ud559\uc2b5 \uc2dc <code>validation_split<\/code> \uc635\uc158\uc744 \uc124\uc815\ud558\uc5ec held-out validation\uc744 \uc218\ud589\ud569\ub2c8\ub2e4. \uc544\ub798\ub294 \ucc38\uace0 code \uc785\ub2c8\ub2e4.<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">model.fit(\n    X,\n    y,\n    validation_split=0.2\n)<\/code><\/pre>\n\n\n\n<h5 class=\"wp-block-heading\">\ucc38\uace0<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\uc2e4\uc81c\ub85c\ub294 cross-validation\uc774 \ub354 \ubc14\ub78c\uc9c1\ud560 \uc218 \uc788\uc73c\ub098, \ubcf8 \uacfc\uc81c\uc5d0\uc11c\ub294 \ud3b8\uc758\uc0c1 held-out validation \ubc29\uc2dd\uc744 \uc0ac\uc6a9\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">\uacb0\uacfc \uc2dc\uac01\ud654<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\ud559\uc2b5 \uacb0\uacfc(loss, accuracy \ub4f1)\ub97c \uadf8\ub9bc\uc73c\ub85c \uc800\uc7a5\ud558\uace0 \ubcf4\uace0\uc11c\uc5d0 \ud65c\uc6a9\ud569\ub2c8\ub2e4.<br><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc608\ub97c \ub4e4\uc5b4 matplotlib\uc758 <code>savefig()<\/code> \ud568\uc218\ub97c \uc0ac\uc6a9\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">fig.savefig('figures\/sample.png')<\/code><\/pre>\n\n\n\n<h4 class=\"wp-block-heading\">5. \ud0c0\uac9f \uacb0\ud569 \ud654\ud569\ubb3c \uc608\uce21 <\/h4>\n\n\n\n<p class=\"wp-block-paragraph\">\ud559\uc2b5\ub41c \ubaa8\ub378\uc744 \ud654\ud569\ubb3c library\uc5d0 \uc801\uc6a9\ud558\uc5ec \uc0c8\ub85c\uc6b4 \ud0c0\uac9f \uacb0\ud569 \ud6c4\ubcf4 \ud654\ud569\ubb3c\uc744 \uc608\uce21\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">5.1. \ud654\ud569\ubb3c library \ubd84\uc11d<\/h5>\n\n\n\n<p class=\"wp-block-paragraph\"><code>data\/chemical_library.tsv<\/code> \ud30c\uc77c\uc744 <code>pandas.read_csv()<\/code> \ud568\uc218\ub85c \uc77d\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc774\ud6c4 SMILES \uc815\ubcf4\ub97c molecular fingerprint feature\ub85c \ubcc0\ud658\ud558\uc5ec <code>X_library<\/code>\uc640 \uac19\uc740 \ubcc0\uc218\uc5d0 \uc800\uc7a5\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">5.2. \ud654\ud569\ubb3c \uacb0\ud569 \uc608\uce21 <\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\ub525\ub7ec\ub2dd \ubaa8\ub378\uc758 <code>predict()<\/code> \ud568\uc218\ub97c \uc774\uc6a9\ud558\uc5ec \ud654\ud569\ubb3c\uc758 \uacb0\ud569 \uac00\ub2a5\uc131\uc744 \uc608\uce21\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc608\uce21 \uacb0\uacfc\ub294 <code>y_library<\/code>\uc640 \uac19\uc740 \ubcc0\uc218\uc5d0 \uc800\uc7a5\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<h5 class=\"wp-block-heading\">5.3. \uc0c1\uc704 \ud6c4\ubcf4 \ud654\ud569\ubb3c \ubd84\uc11d <\/h5>\n\n\n\n<p class=\"wp-block-paragraph\">\uc608\uce21 \uc810\uc218\uac00 \uac00\uc7a5 \ub192\uc740 \ud654\ud569\ubb3c 10\uac1c\ub97c \uc120\ud0dd\ud558\uace0 \uad6c\uc870\ub97c \ube44\uad50\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\uc774\ub97c \uc704\ud574 \uc81c\uacf5\ub41c <code>select_top_10_chemicals()<\/code> \ud568\uc218\ub97c \uc0ac\uc6a9\ud560 \uc218 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ud568\uc218 \uc2e4\ud589 \ud6c4 \ucd9c\ub825\ub418\ub294 \ud45c\uc5d0\ub294 ChEMBL ID\uac00 \ud3ec\ud568\ub418\uc5b4 \uc788\uc2b5\ub2c8\ub2e4.<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\ud559\uc0dd\ub4e4\uc740 ChEMBL \uc5d0\uc11c \ud574\ub2f9 ChEMBL ID\ub97c \uac80\uc0c9\ud558\uc5ec:<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\ud654\ud569\ubb3c \uad6c\uc870(structure)<\/li>\n\n\n\n<li>\ud654\ud569\ubb3c \ud2b9\uc131(property)<\/li>\n\n\n\n<li>\uae30\uc874 \uc54c\ub824\uc9c4 \uae30\ub2a5(function)<\/li>\n<\/ul>\n\n\n\n<p class=\"wp-block-paragraph\">\ub4f1\uc744 \uc870\uc0ac\ud558\uace0 \uae30\ub85d\ud569\ub2c8\ub2e4.<\/p>\n\n\n\n<pre class=\"wp-block-code\"><code lang=\"python\" class=\"language-python\">from src import util\ntop10 = util.select_top_10_chemicals(chemical_library, y_library)\ntop10<\/code><\/pre>\n\n\n\n<figure class=\"wp-block-image size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"501\" height=\"584\" src=\"https:\/\/bdsl.jbnu.ac.kr\/blog\/wp-content\/uploads\/2024\/04\/image-3.png\" alt=\"\" class=\"wp-image-3771\" style=\"width:300px\" srcset=\"https:\/\/bdsl.jbnu.ac.kr\/blog\/wp-content\/uploads\/2024\/04\/image-3.png 501w, https:\/\/bdsl.jbnu.ac.kr\/blog\/wp-content\/uploads\/2024\/04\/image-3-257x300.png 257w\" sizes=\"auto, (max-width: 501px) 100vw, 501px\" \/><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">3. \ud3c9\uac00<\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">3.1. \uc5f0\uad6c\ub178\ud2b8 (50%)<\/h3>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uacfc\uc81c\ub97c \ucda9\uc2e4\ud788 \uc218\ud589\ud558\uc600\ub294\uac00?<\/li>\n\n\n\n<li>\uc218\ud589 \uacfc\uc815 \uae30\ub85d\uc758 \ucda9\uc2e4\ub3c4<\/li>\n\n\n\n<li>\uc218\ud589 \uacb0\uacfc \uae30\ub85d\uc758 \ucda9\uc2e4\ub3c4 <\/li>\n<\/ul>\n\n\n\n<h3 class=\"wp-block-heading\">3.2. \ubcf4\uace0\uc11c (50%)<\/h3>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\uc5f0\uad6c \uc218\ud589 \uacfc\uc815 \uc774\ud574\ub3c4 <\/li>\n\n\n\n<li>\uacb0\uacfc\uc758 \uccb4\uacc4\uc801 \uc815\ub9ac \uc5ec\ubd80 <\/li>\n\n\n\n<li>\ub0b4\uc6a9 \uc804\ub2ec\ub825<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>1. \uc18c\uac1c \ubcf8 \uacfc\uc81c\ub294 \uc2e0\uc57d \uac1c\ubc1c \uacfc\uc815 \uc911 hit discovery \uacfc\uc815\uc5d0 \ub300\ud574 \ubcf5\uc2b5\ud558\uace0, \uc2e4\uc81c \uc5f0\uad6c\uc5d0\uc11c \ub370\uc774\ud130\uc640 deep learning \uae30\ubc18 \ubc29\ubc95\uc774 \uc5b4\ub5bb\uac8c \ud65c\uc6a9\ub420 \uc218 \uc788\ub294\uc9c0\ub97c \uc774\ud574\ud558\ub294 \uac83\uc744 \ubaa9\ud45c\ub85c \ud569\ub2c8\ub2e4. \ud2b9\ud788, \ub370\uc774\ud130\ub97c \uc218\uc9d1\ud558\uace0 \ubd84\uc11d\ud558\uba70, computational \ubc0f AI \uae30\ubc18 \ubc29\ubc95\uc744 \uc774\uc6a9\ud574 \ubb38\uc81c\ub97c \ud574\uacb0\ud558\ub294 \uacfc\uc815\uc744 \uc9c1\uc811 \uacbd\ud5d8\ud568\uc73c\ub85c\uc368 \ub370\uc774\ud130 \uae30\ubc18 \uc5f0\uad6c(data-driven research)\uc758 \uc804\uccb4 \ud750\ub984\uc744 \uc774\ud574\ud558\ub294 \ub370 \ubaa9\uc801\uc774 \uc788\uc2b5\ub2c8\ub2e4. \ud559\uc0dd\ub4e4\uc740 \uacfc\uc81c [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_uag_custom_page_level_css":"","site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"default","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","ast-disable-related-posts":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"set","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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center","background-size":"auto","background-attachment":"scroll","background-type":"","background-media":"","overlay-type":"","overlay-color":"","overlay-opacity":"","overlay-gradient":""}},"footnotes":"","_members_access_role":[],"_members_access_error":""},"categories":[21,7],"tags":[],"class_list":["post-3745","post","type-post","status-publish","format-standard","hentry","category-classes","category-deep-learning-and-drug-development"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.4 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Mid-term project - Deep Learning and Drug Discovery - Biomedical Data Science Laboratory<\/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:\/\/bdsl.jbnu.ac.kr\/blog\/mid-term-project-deep-learning-and-drug-discovery\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta 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