OPUS-Rota3: Improving Protein Side-Chain Modeling by Deep Neural Networks and Ensemble Methods.

Abstract:

:Side-chain modeling is critical for protein structure prediction since the uniqueness of the protein structure is largely determined by its side-chain packing conformation. In this paper, differing from most approaches that rely on rotamer library sampling, we first propose a novel side-chain rotamer prediction method based on deep neural networks, named OPUS-RotaNN. Then, on the basis of our previous work OPUS-Rota2, we propose an open-source side-chain modeling framework, OPUS-Rota3, which integrates the results of different methods into its rotamer library as the sampling candidates. By including OPUS-RotaNN into OPUS-Rota3, we conduct our experiments on three native backbone test sets and one non-native backbone test set. On the native backbone test set, CAMEO-Hard61 for example, OPUS-Rota3 successfully predicts 51.14% of all side-chain dihedral angles with a tolerance criterion of 20° and outperforms OSCAR-star (50.87%), SCWRL4 (50.40%), and FASPR (49.85%). On the non-native backbone test set DB379-ITASSER, the accuracy of OPUS-Rota3 is 52.49%, better than OSCAR-star (48.95%), FASPR (48.69%), and SCWRL4 (48.29%). All the source codes including the training codes and the data we used are available at https://github.com/thuxugang/opus_rota3.

journal_name

J Chem Inf Model

authors

Xu G,Wang Q,Ma J

doi

10.1021/acs.jcim.0c00951

subject

Has Abstract

pub_date

2020-12-28 00:00:00

pages

6691-6697

issue

12

eissn

1549-9596

issn

1549-960X

journal_volume

60

pub_type

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