作者
Haiping Zhang, Tingting Zhang, Konda Mani Saravanan, Linbu Liao, Hao Wu, Haishan Zhang, Huiling Zhang, Yi Pan, Xuli Wu, Yanjie Wei
发表日期
2021/12/9
研讨会论文
2021 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
页码范围
104-111
出版商
IEEE
简介
Virtual drug screening that provides possible drug candidates facilitates early-stage drug discovery. It works by large scale predicting native-like protein-ligand complexes (PLC) from an abundance of docking decoys. Many affinity predicting models currently in use fail to provide reliable prediction because of a lack of non-binding data during model training, lost critical physical-chemical features, and difficulties in learning abstract information with limited neural layers. In this paper, we developed a deep learning model, DeepBindBC for classifying putative ligands as binding or non-binding. Our model incorporates information of non-binding interactions, making it more suitable for real applications. ResNet model architecture and more detailed atom type representation guarantee implicit features can be learned more accurately. DeepBindBC identified a novel human pancreatic -amylase binder validated by a …
引用总数
学术搜索中的文章
H Zhang, T Zhang, KM Saravanan, L Liao, H Wu… - 2021 IEEE International Conference on Bioinformatics …, 2021