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A unified GCNN model for predicting CYP450 inhibitors by using graph convolutional neural networks with attention mechanism.
Comput Biol Med. 2022 Nov;150:106177. doi: 10.1016/j.compbiomed.2022.106177. Epub 2022 Oct 8.
Comput Biol Med. 2022.
PMID: 36242811
Conformational transitions of caspase-6 in substrate-induced activation process explored by perturbation-response scanning combined with targeted molecular dynamics.
Huang S, Mei H, Lu L, Kuang Z, Heng Y, Xu L, Liang X, Qiu M, Pan X.
Huang S, et al. Among authors: qiu m.
Comput Struct Biotechnol J. 2021 Jul 24;19:4156-4164. doi: 10.1016/j.csbj.2021.07.017. eCollection 2021.
Comput Struct Biotechnol J. 2021.
PMID: 34527189
Free PMC article.
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De Novo Molecular Design of Caspase-6 Inhibitors by a GRU-Based Recurrent Neural Network Combined with a Transfer Learning Approach.
Huang S, Mei H, Lu L, Qiu M, Liang X, Xu L, Kuang Z, Heng Y, Pan X.
Huang S, et al. Among authors: qiu m.
Pharmaceuticals (Basel). 2021 Nov 30;14(12):1249. doi: 10.3390/ph14121249.
Pharmaceuticals (Basel). 2021.
PMID: 34959651
Free PMC article.
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