The paper derives histogram-based binding-affinity estimators with explicit volume corrections, showing standard single-bin estimators miss by about 1 kcal/mol and bound-state boundaries shift transporter affinities by about -0.6 kcal/mol.
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Drug–target residence time and its implications for lead optimization.Nature Reviews Drug Discovery, 5(9):730–739, 2006
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From populations to absolute binding affinities in molecular simulations: exact volumetric terms and practical estimators
The paper derives histogram-based binding-affinity estimators with explicit volume corrections, showing standard single-bin estimators miss by about 1 kcal/mol and bound-state boundaries shift transporter affinities by about -0.6 kcal/mol.