GTalign
GTalign (short for Giga-scale Targeted alignment) is open-source high-performance computing (HPC) software for accelerated protein 3D structure search and clustering.
A recent breakthrough in protein structure prediction has been followed by rapid accumulation of accurately predicted protein structures. These resources have opened opportunities to spur innovation. Yet, a solution to rapid exploration of big protein databases by structure has been missing. GTalign addresses this problem and enables high-performance search in 3D space.
More about GTalign
What makes it different?
GTalign was developed to significantly accelerate protein structure search without losing accuracy so that big structure databases can be explored in detail. It is the first method to harness the power of modern GPU (graphics processing unit) architectures for massively parallel alignment of 3D structures. The novel algorithms behind the GTalign method ensure high speed without compromising accuracy. Our large-scale studies show that while delivering more than three orders of magnitude speedup compared to the state-of-the-art methods, it is far more accurate than other recent developments. GTalign can rapidly reveal structural similarities left undetected by the other methods.
Application areas
Fast searching big databases by structure has many applications. The identification of new folds (protein structural topology), structure determination, functional inference, and evolutionary analyses are just several examples. Drug discovery is another field where protein structural analysis is essential. Extensive docking of small molecules to proteins and searching large protein-ligand complex databases help identify and select lead drugs. These approaches may represent next steps for using GTalign and its algorithms for drug discovery.
Features and Availability
GTalign provides an efficient solution for searching vast protein structure datasets at different levels of accuracy. Its high efficiency is exemplified by a speedup of 6 orders of magnitude over TM-align when aligning large protein complexes. GTalign’s cross-platform implementation, user-friendly interface, and high configurability, including the option for clustering structures
underscore its accessibility and versatility. Providing orders of magnitude in speedup at state-of-the-art accuracy, GTalign stands out among existing structure aligners.
You can find a full list of its features along with the installation instructions here.
Support our mission
As an early-stage entity, we're deeply engaged in the process of developing cutting-edge computational tools for drug discovery. Our GTalign product, rooted in open-source principles, stands as a testament to our commitment to accessibility and collaboration. However, to fuel further innovations and propel our mission forward, we rely on the generosity of individuals like you. Your support nurtures the evolution of our tools that hold the potential to impact the field of drug discovery. Together, let's pave the way for a healthier, brighter future.