Á¤º¸°úÇÐȸ³í¹®Áö (Journal of KIISE)
Current Result Document : 1 / 1
ÇѱÛÁ¦¸ñ(Korean Title) |
µö·¯´×À» ÀÌ¿ëÇÑ ¾à¹° ÈÇÐ ±¸Á¶ ¿¹Ãø |
¿µ¹®Á¦¸ñ(English Title) |
Predicting Chemical Structure of Drugs Using Deep Learning |
ÀúÀÚ(Author) |
°í¼öÇö
¹ÚÄ¡Çö
¾ÈÀç±Õ
Soohyun Ko
Chihyun Park
Jaegyoon Ahn
|
¿ø¹®¼ö·Ïó(Citation) |
VOL 48 NO. 02 PP. 0234 ~ 0242 (2021. 02) |
Çѱ۳»¿ë (Korean Abstract) |
½Å¾à °³¹ß¿¡ ÇÊ¿äÇÑ ½Ã°£°ú ºñ¿ëÀ» ÁÙÀ̱â À§Çؼ ¸¹Àº ÄÄÇ»ÅÍ ±â¹Ý ¹æ¹ýµéÀÌ ¿¬±¸µÇ°í ÀÖ´Ù. ƯÈ÷ ÃÖ±Ù µö·¯´× ±â¹ýÀÇ ¹ßÀü°ú ÇÔ²² Èĺ¸ ÈÇÕ¹°ÀÇ ÈÇнÄÀ» »ý¼ºÇϱâ À§ÇÑ ¿©·¯ °¡Áö »ý¼º ¸ðµ¨ (Generative model) ¹× Á¶°Ç¿¡ ¸Â´Â ÈÇнÄÀ» »ý¼ºÇϱâ À§ÇÑ °ÈÇнÀ ¸ðµ¨(Reinforcement learning model) ÀÌ ¸¹ÀÌ ¿¬±¸µÇ°í ÀÖ´Ù. º» ³í¹®¿¡¼´Â ÈÇÕ¹°°ú ´Ü¹éÁú °£ÀÇ ¿¹ÃøµÈ °áÇÕ Ä£È·Â Á¤º¸¸¦ ÀÌ¿ëÇÑ °ÈÇнÀ ¸ðµ¨À» Á¦½ÃÇÑ´Ù. ±¸Ã¼ÀûÀ¸·Î, º» ³í¹®¿¡¼ »ç¿ëÇÏ°í ÀÖ´Â »ý¼º ¸ðµ¨Àº Stack-RNNÀ̸ç, »ý¼ºµÈ ÈÇнÄÀÌ Æ¯Á¤ÇÑ ÈÇÐÀû Ư¼ºÀ» °¡Áü°ú µ¿½Ã¿¡ ƯÁ¤ÇÑ ´Ü¹éÁú°ú ³ôÀº °áÇÕ Ä£È·ÂÀ» °¡Áöµµ·Ï Stack-RNNÀ» ¿¡ÀÌÀüÆ®·Î ÀÌ¿ëÇÔÀ¸·Î½á °ÈÇнÀÀ» ±¸ÇöÇÑ´Ù. º» ³í¹®¿¡¼´Â ¼Ò¶óÆä´Õ(Sorafenib), ¼ö´ÏƼ´Õ(Sunitinib), ´Ù»çƼ´Õ(Dasatinib)ÀÇ 3°¡Áö Ç×¾ÏÁ¦µéÀÌ °¡Áö´Â Ç¥Àû ´Ü¹éÁú Á¤º¸¸¦ ÀÌ¿ëÇÏ¿© ÇØ´ç Ç×¾ÏÁ¦¿Í À¯»çÇÑ ÈÇÕ¹°ÀÇ ÈÇнÄÀ» »ý¼ºÇØ º¸¾Ò´Ù.
|
¿µ¹®³»¿ë (English Abstract) |
Numerous computer-based methods have been investigated in attempts to reduce the time and cost of drug development. In particular, with the recent development of deep learning techniques, various generation models for generating the chemical formulas of candidate compounds and reinforcement learning models to generate chemical formulas that satisfy specific conditions have been presented. In this paper, we propose a reinforcement learning model that exploits predicted binding affinity information between specific proteins and generated compounds. More specifically, the generative model used in this paper is Stack-RNN, and reinforcement learning is implemented by using Stack-RNN as a policy to ensure that the generated formula has specific chemical properties and high binding affinity with specific proteins. The proposed model generates paper, we generated the chemical formulas of compounds that are similar to three anti-cancer drugs (Sorafenib, Sunitinib, and Dasatinib) by using the target protein information of these three anti-cancer drugs.
|
Å°¿öµå(Keyword) |
±â°è ÇнÀ
µö·¯´×
°ÈÇнÀ
½Å¾à °³¹ß
machine learning
deep learning
reinforcement learning
drug design
|
ÆÄÀÏ÷ºÎ |
PDF ´Ù¿î·Îµå
|