Convolutional neural network based on SMILES representation of compounds for detecting chemical motif.
Journal:
BMC bioinformatics
Published Date:
Dec 31, 2018
Abstract
BACKGROUND: Previous studies have suggested deep learning to be a highly effective approach for screening lead compounds for new drugs. Several deep learning models have been developed by addressing the use of various kinds of fingerprints and graph convolution architectures. However, these methods are either advantageous or disadvantageous depending on whether they (1) can distinguish structural differences including chirality of compounds, and (2) can automatically discover effective features.