創薬分子設計基盤ユニットでは、各創薬基盤間の連携により、標的タンパク質の立体構造と既知阻害剤情報を用いて、最新のモデリング理論と統計理論の両面から精度の高いインシリコスクリーニングを実現しています。スクリーニング結果などの実験データを機械学習させて主活性だけでなくADMETを考慮した化合物最適化設計の実施、標的タンパク質構造と化合物の複合体構造を元にした量子化学計算による相互作用解析が可能です。
主要論文
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メンバー
本間 光貴
基盤ユニットリーダー
幸 瞳
技師
佐藤 朋広
研究員
渡邉 千鶴
研究員
神坂 紀久子
技師
保田 真友子
専門技術員
谷 紀彦
テクニカルスタッフⅠ
斉藤 由紀
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