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A. S. J. S. Mey

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Biophysics· 1

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Research Focus:benchmarking· 1 Approach:deep learning· 1 Research Focus:drug response / drug discovery· 1 Assay:protein structure· 1 Approach:statistical model· 1 Research Focus:variant effect prediction· 1

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J. Juarez-Jimenez· 1 shared J. Michel· 1 shared

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1 shared paperBiophysics

J. Juarez-Jimenez

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BiophysicsbioRxivOct 10, 2017

Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

A. S. J. S. Mey, J. Juarez-Jimenez, J. Michel

The paper evaluates how domain knowledge affects alchemical free energy predictions for binding energies in drug design challenges, finding that charge-based subsets and binding modes improve performance.

DOI 10.1007/s10822-017-0083-9

protein structuredeep learning

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