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Lamb J, Elofsson A
Bioinformatics 37 (21) 3959-3960 [2021-11-05; online 2021-07-10]
Contact predictions within a protein have recently become a viable method for accurate prediction of protein structure. Using predicted distance distributions has been shown in many cases to be superior to only using a binary contact annotation. Using predicted interprotein distances has also been shown to be able to dock some protein dimers. Here, we present pyconsFold. Using CNS as its underlying folding mechanism and predicted contact distance it outperforms regular contact prediction-based modeling on our dataset of 210 proteins. It performs marginally worse than the state-of-the-art pyRosetta folding pipeline but is on average about 20 times faster per model. More importantly pyconsFold can also be used as a fold-and-dock protocol by using predicted interprotein contacts/distances to simultaneously fold and dock two protein chains. pyconsFold is implemented in Python 3 with a strong focus on using as few dependencies as possible for longevity. It is available both as a pip package in Python 3 and as source code on GitHub and is published under the GPLv3 license. The data underlying this article together with source code are available on github, at https://github.com/johnlamb/pyconsfold. Supplementary data are available at Bioinformatics online.
PubMed 34240102
DOI 10.1093/bioinformatics/btab353
Crossref 10.1093/bioinformatics/btab353
pmc: PMC8570809
pii: 6317824