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Authors :
José, Jiménez
Miha, Škalič
Gerard, Martínez-Rosell
Gianni, De Fabritiis
Source :
Journal of chemical information and modeling. 58(2)
Publication Year :
2018

Abstract

Accurately predicting protein-ligand binding affinities is an important problem in computational chemistry since it can substantially accelerate drug discovery for virtual screening and lead optimization. We propose here a fast machine-learning approach for predicting binding affinities using state-of-the-art 3D-convolutional neural networks and compare this approach to other machine-learning and scoring methods using several diverse data sets. The results for the standard PDBbind (v.2016) core test-set are state-of-the-art with a Pearson's correlation coefficient of 0.82 and a RMSE of 1.27 in pK units between experimental and predicted affinity, but accuracy is still very sensitive to the specific protein used. K

Details

ISSN :
1549960X
Volume :
58
Issue :
2
Database :
OpenAIRE
Journal :
Journal of chemical information and modeling
Accession number :
edsair.pmid..........089ec549d663e7e0c0d549281984cfd5