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Leveraging Quantum Mechanical Properties to Predict Solvent Effects on Large Drug-Like Molecules.

Mathias Hilfiker,Leonardo Medrano Sandonas, Marco Klaehn,Ola Engkvist,Alexandre Tkatchenko

AI IN DRUG DISCOVERY, AIDD 2024（2025）

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Key words
Drug-like molecules,Quantum-mechanical properties,Solvent effects,Property prediction
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