A1およびA2Aアデノシン受容体間の選択性の定量的予測 2つの薬物ターゲット間の「親和性の差」を出力値とした直接モデリングすると、高精度な選択性予測となる。統計モデルと構造ベースのドッキングの組合せにより不活性と判定した化合物の削除により、更に計算精度upが可能。https://t.co/SaxtQw4tvn
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RT @CDDLeiden: Another paper from the group (by L. Burggraaff). We model compound selectivity directly with machine learning via a selectiv…
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RT @CDDLeiden: Another paper from the group (by L. Burggraaff). We model compound selectivity directly with machine learning via a selectiv…
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Another paper from the group (by L. Burggraaff). We model compound selectivity directly with machine learning via a selectivity window (diff between tgts),not activity on tgt A, B, and then looking at the diff. (#openaccess, data included!) CC:@jcheminf h