Convolutional neural network based on SMILES representation of compounds for detecting chemical motif - Hirohara, Maya; Saito, Yutaka; Koda, Yuki; Sato, Kengo; Sakakibara, Yasubumi (BMC bioinformatics, 2018)
Keywords: Algorithms; Analytical chemistry; Artificial intelligence; Artificial neural networks; Binding sites; Bioinformatics; Biomedical and Life Sciences; Chemical compound; Chemical compounds; Chirality; Computational Biology/Bioinformatics; Computer Appl. in Life Sciences; Convolution; Convolutional neural network; Deoxyribonucleic acid; DNA; Drug discovery; Fingerprints; Functional groups; Genomes; Information processing; Lead compounds; Life Sciences; Machine learning; Methods; Microarrays; Multivariate analysis; Neural networks; Organic chemistry; Performance evaluation; Proteins; Representations; SMILES; Software; Source code; TOX 21 Challenge; Virtual screening; Japan; Virtual screening; SMILES; Convolutional neural network; Chemical compound; TOX 21 Challenge