Deep learning in protein structural modeling and design

W Gao, SP Mahajan, J Sulam, JJ Gray - Patterns, 2020 - cell.com
Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and
powerful computational resources, impacting many fields, including protein structural …

Structure-based protein design with deep learning

S Ovchinnikov, PS Huang - Current opinion in chemical biology, 2021 - Elsevier
Since the first revelation of proteins functioning as macromolecular machines through their
three dimensional structures, researchers have been intrigued by the marvelous ways the …

Learning inverse folding from millions of predicted structures

C Hsu, R Verkuil, J Liu, Z Lin, B Hie… - International …, 2022 - proceedings.mlr.press
We consider the problem of predicting a protein sequence from its backbone atom
coordinates. Machine learning approaches to this problem to date have been limited by the …

Robust deep learning–based protein sequence design using ProteinMPNN

J Dauparas, I Anishchenko, N Bennett, H Bai… - Science, 2022 - science.org
Although deep learning has revolutionized protein structure prediction, almost all
experimentally characterized de novo protein designs have been generated using …

An end-to-end deep learning method for protein side-chain packing and inverse folding

M McPartlon, J Xu - Proceedings of the National Academy of Sciences, 2023 - pnas.org
Protein side-chain packing (PSCP), the task of determining amino acid side-chain
conformations given only backbone atom positions, has important applications to protein …

Protein sequence design with a learned potential

N Anand, R Eguchi, II Mathews, CP Perez… - Nature …, 2022 - nature.com
The task of protein sequence design is central to nearly all rational protein engineering
problems, and enormous effort has gone into the development of energy functions to guide …