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Paper
Energy-entropy multiscale cell correlation method to predict toluene–water log P in the SAMPL9 challenge
The energy-entropy multiscale cell correlation (EE-MCC) method is used to calculate toluene–water log P values of the 16 drug molecules in the SAMPL9 physical properties challenge.
From the themed collection:
The SAMPL Challenges: SAMPL9
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About this collection
This collection will focus on the results of the Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) stage 8 series of modeling challenges. The SAMPL challenges test computational models on predictions of properties related to obstacles faced in drug discovery settings. SAMPL8 included components dealing with host-guest binding prediction and physical property prediction (logD and pKa), and this collection includes a series of reports on the challenge. Guest Edited by David Mobley (University of California, Irvine).