How to Use GNINA Online

How to Use GNINA Online

Try GNINA

Commercially Available

Molecular docking computationally predicts the conformation of a small molecule when binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline as they determine the fitness of sampled poses. Here we describe and evaluate the 1.0 release of the Gnina docking software, which utilizes an ensemble of convolutional neural networks (CNNs) as a scoring function. We also explore an array of parameter values for Gnina 1.0 to optimize docking performance and computational cost. Docking performance, as evaluated by the percentage of targets where the top pose is better than 2Å root mean square deviation (Top1), is compared to AutoDock Vina scoring when utilizing explicitly defined binding pockets or whole protein docking. GNINA, utilizing a CNN scoring function to rescore the output poses, outperforms AutoDock Vina scoring on redocking and cross-docking tasks when the binding pocket is defined (Top1 increases from 58% to 73% and from 27% to 37%, respectively) and when the whole protein defines the binding pocket (Top1 increases from 31% to 38% and from 12% to 16%, respectively). The derived ensemble of CNNs generalizes to unseen proteins and ligands and produces scores that correlate well with the root mean square deviation to the known binding pose

Empowering 10,000+ scientists around the world

from academia to startups to large pharma & therapeutics

Connect to Content

Add layers or components to infinitely loop on your page.

About Tamarind Bio

Provides a no-code, web-based platform and API that gives life scientists and researchers access to powerful AI and computational tools. Their services are designed to simplify complex bioinformatics tasks, particularly in structural biology, protein design, and drug discovery.

Tamarind Bio's Mission

Arm scientists with the tools to invent the future of biology and enable creative discovery.