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About

AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. Over the years, it has been modified and improved to add new functionalities, and multiple engines have been developed. Current distributions of AutoDock consist of two generations of software: AutoDock 4 and AutoDock Vina. More recently, we developed AutoDock-GPU, an accelerated version of AutoDock4 that is hundreds of times faster than the original single-CPU docking code. AutoDock 4 actually consists of two main programs: autodock performs the docking of the ligand to a set of grids describing the target protein; autogrid pre-calculates these grids. In addition to using them for docking, the atomic affinity grids can be visualized. This can help, for example, to guide organic synthetic chemists design better binders.

About

Promethium is a GPU-powered chemistry simulation platform designed to accelerate drug and materials development by enabling faster and more accurate quantum chemistry calculations. Built from the ground up for NVIDIA datacenter GPUs like A100, it employs novel QC Ware streaming algorithms to achieve unprecedented computational speed and high throughput-to-power consumption ratios. It supports density functional theory calculations on systems with up to 2,000 atoms, allowing simulations of large molecular systems that are not feasible with legacy CPU-powered ab initio codes. For instance, a single-point calculation of a 2,056-atom protein can be completed in 14 hours on a single GPU. Promethium offers a range of capabilities, including single-point energy calculations, geometry optimization, conformer search, torsion scan, reaction path optimization, transition state optimization, interaction energy computations, and relaxed potential energy surface scans.

Platforms Supported

Windows
Mac
Linux
Cloud
On-Premises
iPhone
iPad
Android
Chromebook

Platforms Supported

Windows
Mac
Linux
Cloud
On-Premises
iPhone
iPad
Android
Chromebook

Audience

Automated docking tool that helps scientist predict how small molecules bind to a receptor of known 3D structure

Audience

Scientists seeking a tool to conduct large-scale, accurate quantum chemistry simulations efficiently

Support

Phone Support
24/7 Live Support
Online

Support

Phone Support
24/7 Live Support
Online

API

Offers API

API

Offers API

Screenshots and Videos

Screenshots and Videos

Pricing

No information available.
Free Version
Free Trial

Pricing

$30 per hour
Free Version
Free Trial

Reviews/Ratings

Overall 0.0 / 5
ease 0.0 / 5
features 0.0 / 5
design 0.0 / 5
support 0.0 / 5

This software hasn't been reviewed yet. Be the first to provide a review:

Review this Software

Reviews/Ratings

Overall 0.0 / 5
ease 0.0 / 5
features 0.0 / 5
design 0.0 / 5
support 0.0 / 5

This software hasn't been reviewed yet. Be the first to provide a review:

Review this Software

Training

Documentation
Webinars
Live Online
In Person

Training

Documentation
Webinars
Live Online
In Person

Company Information

AutoDock
autodock.scripps.edu/

Company Information

Promethium
United States
www.promethium.qcware.com

Alternatives

Alternatives

BIOVIA Discovery Studio

BIOVIA Discovery Studio

Dassault Systèmes
SILCS

SILCS

SilcsBio
Ascalaph Designer

Ascalaph Designer

Agile Molecule
Aurora Drug Discovery

Aurora Drug Discovery

Aurora Fine Chemicals
3decision

3decision

Discngine
BIOVIA Discovery Studio

BIOVIA Discovery Studio

Dassault Systèmes

Categories

Categories

Integrations

Amazon Web Services (AWS)
NVIDIA DRIVE
Python
YouMi

Integrations

Amazon Web Services (AWS)
NVIDIA DRIVE
Python
YouMi
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