pyDockWEB: A web server for rigid-body protein-protein docking using electrostatics and desolvation scoring

Brian Jiménez-García, Carles Pons, Juan Fernández-Recio

Research output: Contribution to journalArticle

100 Scopus citations

Abstract

Summary: pyDockWEB is a web server for the rigid-body docking prediction of protein-protein complex structures using a new version of the pyDock scoring algorithm. We use here a new custom parallel FTDock implementation, with adjusted grid size for optimal FFT calculations, and a new version of pyDock, which dramatically speeds up calculations while keeping the same predictive accuracy. Given the 3D coordinates of two interacting proteins, pyDockWEB returns the best docking orientations as scored mainly by electrostatics and desolvation energy.

Original languageEnglish (US)
Pages (from-to)1698-1699
Number of pages2
JournalBioinformatics
Volume29
Issue number13
DOIs
StatePublished - Jul 1 2013

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