Dataset Information

LM-GVP: an extensible sequence and structure informed deep learning framework for protein property prediction.

ABSTRACT: Proteins perform many essential functions in biological systems and can be successfully developed as bio-therapeutics. It is invaluable to be able to predict their properties based on a proposed sequence and structure. In this study, we developed a novel generalizable deep learning framework, LM-GVP, composed of a protein Language Model (LM) and Graph Neural Network (GNN) to leverage information from both 1D amino acid sequences and 3D structures of proteins. Our approach outperformed the state-of-the-art protein LMs on a variety of property prediction tasks including fluorescence, protease stability, and protein functions from Gene Ontology (GO). We also illustrated insights into how a GNN prediction head can inform the fine-tuning of protein LMs to better leverage structural information. We envision that our deep learning framework will be generalizable to many protein property prediction problems to greatly accelerate protein engineering and drug development.

SUBMITTER: Wang Z

PROVIDER: S-EPMC9046255 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

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LM-GVP: an extensible sequence and structure informed deep learning framework for protein property prediction.

Wang Zichen Z Combs Steven A SA Brand Ryan R Calvo Miguel Romero MR Xu Panpan P Price George G Golovach Nataliya N Salawu Emmanuel O EO Wise Colby J CJ Ponnapalli Sri Priya SP Clark Peter M PM

Scientific reports 20220427 1

Proteins perform many essential functions in biological systems and can be successfully developed as bio-therapeutics. It is invaluable to be able to predict their properties based on a proposed sequence and structure. In this study, we developed a novel generalizable deep learning framework, LM-GVP, composed of a protein Language Model (LM) and Graph Neural Network (GNN) to leverage information from both 1D amino acid sequences and 3D structures of proteins. Our approach outperformed the state- ...[more]

PMID: 35477726

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Project description:MotivationProteins play pivotal roles in biological systems, and precise prediction of their functions is indispensable for practical applications. Despite the surge in protein sequence data facilitated by high-throughput techniques, unraveling the exact functionalities of proteins still demands considerable time and resources. Currently, numerous methods rely on protein sequences for prediction, while methods targeting protein structures are scarce, often employing convolutional neural networks (CNN) or graph convolutional networks (GCNs) individually.ResultsTo address these challenges, our approach starts from protein structures and proposes a method that combines CNN and GCN into a unified framework called the two-model adaptive weight fusion network (TAWFN) for protein function prediction. First, amino acid contact maps and sequences are extracted from the protein structure. Then, the sequence is used to generate one-hot encoded features and deep semantic features. These features, along with the constructed graph, are fed into the adaptive graph convolutional networks (AGCN) module and the multi-layer convolutional neural network (MCNN) module as needed, resulting in preliminary classification outcomes. Finally, the preliminary classification results are inputted into the adaptive weight computation network, where adaptive weights are calculated to fuse the initial predictions from both networks, yielding the final prediction result. To evaluate the effectiveness of our method, experiments were conducted on the PDBset and AFset datasets. For molecular function, biological process, and cellular component tasks, TAWFN achieved area under the precision-recall curve (AUPR) values of 0.718, 0.385, and 0.488 respectively, with corresponding Fmax scores of 0.762, 0.628, and 0.693, and Smin scores of 0.326, 0.483, and 0.454. The experimental results demonstrate that TAWFN exhibits promising performance, outperforming existing methods.Availability and implementationThe TAWFN source code can be found at: https://github.com/ss0830/TAWFN.

Dataset Information

LM-GVP: an extensible sequence and structure informed deep learning framework for protein property prediction.

Publications

LM-GVP: an extensible sequence and structure informed deep learning framework for protein property prediction.

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