| 1 | SpectraTr:A novel deep learning model for qualitative analysis of drug spectroscopy based on transformer structure显示文摘The drug supervision methods based on near-infrared spectroscopy analysis are heavily dependent on the chemometrics model which characterizes the relationship between spectral data and drug categories.The preliminary application of convolution neural network in spectral analysis demonstrates excellent end-to-end prediction ability,but it is sensitive to the hyper-parameters of the network.The transformer is a deep-learning model based on self-attention mechanism that compares convolutional neural networks(CNNs)in predictive performance and has an easy-todesign model structure.Hence,a novel calibration model named SpectraTr,based on the transformer structure,is proposed and used for the qualitative analysis of drug spectrum.The experimental results of seven classes of drug and 18 classes of drug show that the proposed SpectraTr model can automatically extract features from a huge number of spectra,is not dependent on pre-processing algorithms,and is insensitive to model hyperparameters.When the ratio of the training set to test set is 8:2,the prediction accuracy of the SpectraTr model reaches 100%and 99.52%,respectively,which outperforms PLS DA,SVM,SAE,and CNN.The model is also tested on a public drug data set,and achieved classification accuracy of 96.97%without preprocessing algorithm,which is 34.85%,28.28%,5.05%,and 2.73%higher than PLS DA,SVM,SAE,and CNN,respectively.The research shows that the SpectraTr model performs exceptionally well in spectral analysis and is expected to be a novel deep calibration model after Autoencoder networks(AEs)and CNN. | Pengyou Fu Yue Wen Yuke Zhang Lingqiao Li Yanchun Feng Lihui Yin Huihua Yang | 2022 | Journal of Innovative Optical Health Sciences2022，15，3： | 0 |
| 2 | Cryo-EM structures of a prokaryotic heme transporter CvdDC显示文摘DearEditor,Heme is an essential cofactor required across all kingdoms of life utilized in numerous biological processes,including cellular respiration.CydDC is a prokaryotic ATP-binding cassette(ABC)transporter required for heme assembling in respiratory cytochrome bd oxidase(Georgiou et al.,1987;Poole et al.,1989),a promising target for drug discovery(Borisov et al.,2011).CydDC is thought to play a role in maintaining an optimum periplasmic redox poise that is required for the incorporation of heme cofactors(Yamashita et al.,2014).It also suggested that CydDC is involved in heme processing by mediating glutathione/cysteine translocation(Cook and Poole,2000;Cook et al.,2002),although a role in heme translocation seems unlikely(Yamashita et al.,2014).To date,CydDC has been shown to be important for disulfide bond formation,motility,respiration,and tolerance to nitric oxide and antibiotics(Poole et al.,2019). | Chen Zhu Yanfeng Shi Jing Yu Wenhao Zhao Lingqiao Li Jingxi Liang Xiaolin Yang Bing Zhang Yao Zhao Yan Gao Xiaobo Chen Xiuna Yang Lu Zhang Luke W.Guddat Lei Liu Haitao Yang Zihe Rao Jun Li | 2023 | Protein & Cell2023，14，12： | 0 |
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