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ケモインフォマティクス
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Watanabe Yuito
November 20, 2022
Science
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ケモインフォマティクス
研究室での発表
Watanabe Yuito
November 20, 2022
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Transcript
έϞΠϯϑΥϚςΟΫε
https://itaku-navi.com/contents/214 ػցֶशΛ༻͍ͨ࠷ద݅ͷ୳ࡧ
Ϟσϧͷߏங ʙ ࣮ݧ݅ͷಋग़ 1. ࣮ݧσʔλΛίϯϐϡʔλ͕ѻ͑Δܗʹม 2. छྨͷػցֶशख๏ΑΓϞσϧΛߏங 3. ࣮ݧ݅ͷಋग़
https://pubs.acs.org/doi/10.1021/acsomega.6b00235 ϕϯδϧΞϛϯͷࢎԽ
1. 1. σʔληοτͷ࡞ • ػցֶश ౷ܭతͳ͔Β y = f(x)
Λ࡞ɻ *ऩ = (a × ৮ഔߏ) + (b × ࣌ؒ) … • SMILES ԽֶߏΛӳࣈͰจࣈྻԽͨ͠ ͷɻ ม: ChemDraw • هड़ࢠ y Λಋͨ͘ΊͷಛΛࣈʹஔ͖ ͑ͨͷ 5 &OUSZ 0SHBOPDBUBMZTU 4.*-&4 5JNF I :JFME $M$$$$ $ 0 0 $ 0 $ $M$$$$ $ 0 0 $ 0 $ 0$$$ $ $$$$ 0 0 0$$$ $ $$$$ 0 0
1. 2. هड़ࢠͷม • ϑΟϯΨʔϓϦϯτ ෦ߏΛࣈͰදݱ ex. ๕߳ͷ,
ࢎૉݪࢠͷ ม: RDKit (Python) 6 ʜ ʜ ʜ ʜ $M$$$$ $ 0 0 $ 0 $
࠷ऴతͳσʔληοτ ʜ ʜ
ʜ 5JNF I :JFME ʜ ʜ ʜ ʜ ʜ ʜ ʜ ʜ ʜ ʜ x y τϨʔχϯά ςετ
2.1. ػցֶश(ճؼ) x: هड़ࢠ y: ऩ ػցֶश๏ ֶश: Scikit-learn (Python)
•αϙʔτϕΫτϧ (SVR) •ଟ߲ࣜճؼ (PR) •ճؼ (DT) •ϥϯμϜϑΥϨετ (RF) 8 https://di-acc2.com/analytics/statistics/11786/
2.2. ਫ਼Λ֬ೝ ਫ਼֬ೝ ԣ࣠ʹ࣮ࡍͷɺॎ࣠ʹ༧ଌΛϓ ϩοτͨ͠ਤΛ༻͍Δɻ ֎Εద߹ΛՄࢹԽ͢Δɻ => 50%
Λӽ͑Εਫ਼͕ྑ͍ɻ 9 R2: 0.606954, RMSE: 34.045010
3. ࣮ݧ݅ͷಋग़ 1. ༗ࣝऀʹΑΔ x ͷఏҊ 2. େྔͷσʔλΛऔಘֶͯ͠श 3. ϕΠζ࠷దԽʹΑΓ
x Λਪఆ
https://itaku-navi.com/contents/214 ػցֶशΛ༻͍ͨ࠷ద݅ͷ୳ࡧ