RT Journal Article A1 Xuekai Zhu,Juan Liu,Jian Zhang,Zhihui Yang,Feng Yang,Xiaolei Zhang; AD 计算机科学学院, 中国 ; 计算机科学学院, 中国 ; 计算机科学学院, 中国 ; 计算机科学学院, 中国 ; 计算机科学学院, 中国 ; 计算机科学学院, 中国 T1 FingerDTA: A Fingerprint-Embedding Framework for Drug-Target Binding Affinity Prediction YR 2023 IS 1 vo 6 OP 1-OP 10 K1 fingerprint;drug-target binding affinity;new drug discovery AB Many efforts have been exerted toward screening potential drugs for targets, and conducting wet experiments remains a laborious and time-consuming approach. Artificial intelligence methods, such as Convolutional Neural Network (CNN), are widely used to facilitate new drug discovery. Owing to the structural limitations of CNN, features extracted from this method are local patterns that lack global information. However, global information extracted from the whole sequence and local patterns extracted from the special domain can influence the drug-target affinity. A fusion of global information and local patterns can construct neural network calculations closer to actual biological processes. This paper proposes a Fingerprint-embedding framework for Drug-Target binding Affinity prediction (FingerDTA), which uses CNN to extract local patterns and utilize fingerprints to characterize global information. These fingerprints are generated on the basis of the whole sequence of drugs or targets. Furthermore, FingerDTA achieves comparable performance on Davis and KIBA data sets. In the case study of screening potential drugs for the spike protein of the coronavirus disease 2019 (COVID-19), 7 of the top 10 drugs have been confirmed potential by literature. Ultimately, the docking experiment demonstrates that FingerDTA can find novel drug candidates for targets. All codes are available at http://lanproxy.biodwhu.cn:9099/mszjaas/FingerDTA.git. SN 2096-0654 LA EN