KDEEP: Protein-Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks

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-...

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Veröffentlicht in:	Journal of chemical information and modeling 2018-02, Vol.58 (2), p.287-296
Hauptverfasser:	Jiménez, José, Škalič, Miha, Martínez-Rosell, Gerard, De Fabritiis, Gianni
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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