Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity

30 Mar 2017Joseph GomesBharath RamsundarEvan N. FeinbergVijay S. Pande

Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a drug-like molecule to a given target. These models require expert-level knowledge of physical chemistry and biology to be encoded as hand-tuned parameters or features rather than allowing the underlying model to select features in a data-driven procedure... (read more)

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