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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

BioNeMo is an AI-powered drug discovery cloud service and framework built on NVIDIA NeMo Megatron for training and deploying large biomolecular transformer AI models at a supercomputing scale. The service includes pre-trained large language models (LLMs) and native support for common file formats for proteins, DNA, RNA, and chemistry, providing data loaders for SMILES for molecular structures and FASTA for amino acid and nucleotide sequences. The BioNeMo framework will also be available for download for running on your own infrastructure. ESM-1, based on Meta AI’s state-of-the-art ESM-1b, and ProtT5 are transformer-based protein language models that can be used to generate learned embeddings for tasks like protein structure and property prediction. OpenFold, a deep learning model for 3D structure prediction of novel protein sequences, will be available in BioNeMo service.

Platforms Supported

Windows Supported
Mac Supported
Linux Supported
Cloud Not Supported
On-Premises Not Supported
iPhone Not Supported
iPad Not Supported
Android Not Supported
Chromebook Not Supported

Platforms Supported

Windows Not Supported
Mac Not Supported
Linux Not Supported
Cloud Supported
On-Premises Not Supported
iPhone Not Supported
iPad Not Supported
Android Not Supported
Chromebook Not Supported

Audience

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

Audience

Organizations looking for a powerful Drug Discovery solution

Support

Phone Support Not Supported
24/7 Live Support Not Supported
Online Supported

Support

Phone Support Supported
24/7 Live Support Not Supported
Online Supported

API

Offers API Not Supported

API

Offers API Not Supported

Screenshots and Videos

Screenshots and Videos

Pricing

No information available.
Free Version Not Supported
Free Trial Not Supported

Pricing

No information available.
Free Version Not Supported
Free Trial Not Supported

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 Supported
Webinars Not Supported
Live Online Not Supported
In Person Not Supported

Training

Documentation Supported
Webinars Supported
Live Online Not Supported
In Person Not Supported

Company Information

AutoDock
autodock.scripps.edu/

Company Information

NVIDIA
Founded: 1993
United States
www.nvidia.com/en-us/gpu-cloud/bionemo/

Alternatives

piDock

piDock

NaNXOR

Alternatives

ESMFold2

ESMFold2

Biohub
Trac Ahead

Trac Ahead

Exotrac
DockMaster

DockMaster

Valsoft
ESMC

ESMC

Biohub
C3 Reservations

C3 Reservations

C3 Solutions
AlphaFold

AlphaFold

DeepMind

Categories

Drug Discovery Supported

Categories

AI Science Supported
Drug Discovery Supported
Healthcare AI Supported

Integrations

Evo 2 Not Supported
NVIDIA AI Foundations Not Supported
NVIDIA Clara Not Supported
NVIDIA NeMo Megatron Not Supported
YouMi Supported

Integrations

Evo 2 Supported
NVIDIA AI Foundations Supported
NVIDIA Clara Supported
NVIDIA NeMo Megatron Supported
YouMi Not Supported
Claim AutoDock and update features and information
Claim AutoDock and update features and information
Claim NVIDIA BioNeMo and update features and information
Claim NVIDIA BioNeMo and update features and information