Perspective on the SAMPL and D3R blind prediction challenges for physics-based free energy methods
N Tielker, L Eberlein, O Beckstein… - Free Energy Methods …, 2021 - ACS Publications
Solvation and binding thermodynamics of a drug-like molecule is quantified by the
respective free energy (FE) change that governs physical properties like log P/log D and …
respective free energy (FE) change that governs physical properties like log P/log D and …