pyconsFold : a fast and easy tool for modeling and docking using distance predictions

• Motivation: 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.Results: 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.Availability and implementation: 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.

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NATURVETENSKAP  -- Biologi (hsv//swe)

NATURAL SCIENCES  -- Biological Sciences (hsv//eng)

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