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Description
Promethium is an innovative platform for chemistry simulations that harnesses the power of GPUs to significantly speed up the development of drugs and materials by providing more efficient and precise quantum chemistry calculations. Specifically engineered for NVIDIA data center GPUs, such as the A100, it utilizes advanced QC Ware streaming algorithms to deliver remarkable computational speed and impressive power efficiency. This platform can perform density functional theory (DFT) calculations on molecular systems containing as many as 2,000 atoms, enabling researchers to conduct simulations of large molecular structures that traditional CPU-based ab initio methods cannot handle. For example, it can execute a single-point calculation for a protein with 2,056 atoms in just 14 hours using only one GPU. Promethium is equipped with a diverse array of functionalities, including single-point energy computations, geometry optimizations, conformer searches, torsion scans, reaction path optimizations, transition state optimizations, interaction energy evaluations, and relaxed potential energy surface explorations. Its capabilities make it a powerful tool for chemists looking to push the boundaries of molecular modeling and simulation. Ultimately, Promethium is set to transform the landscape of computational chemistry.
Description
alvaDesc is a cheminformatics tool designed for the computation and examination of molecular descriptors, fingerprints, and structural patterns, catering to QSAR, QSPR, read-across, and machine learning needs. It is capable of calculating over 5,000 molecular descriptors across various dimensions (0D–3D), which encompass constitutional, topological, geometrical, electronic, physicochemical, and fragment-based categories.
In addition, the software produces molecular fingerprints and structural pattern counts that facilitate similarity analysis, clustering, and classification tasks. It comes equipped with integrated tools that allow for descriptor filtering and correlation analysis, ensuring that the modeling process is both robust and reproducible.
Furthermore, alvaDesc offers seamless integration with KNIME and Python, making it easy to link with external data analysis and machine learning workflows. Its widespread use in both academic and industrial research is bolstered by comprehensive documentation and an array of scientific publications, which contribute to its reputation as a reliable resource in the field. Moreover, users appreciate its user-friendly interface that enhances the overall experience while conducting complex cheminformatics tasks.
API Access
Has API
API Access
Has API
Integrations
Python
Amazon Web Services (AWS)
KNIME Analytics Platform
NVIDIA DRIVE
alvaBuilder
alvaModel
Integrations
Python
Amazon Web Services (AWS)
KNIME Analytics Platform
NVIDIA DRIVE
alvaBuilder
alvaModel
Pricing Details
$30 per hour
Free Trial
Free Version
Pricing Details
No price information available.
Free Trial
Free Version
Deployment
Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook
Deployment
Web-Based
On-Premises
iPhone App
iPad App
Android App
Windows
Mac
Linux
Chromebook
Customer Support
Business Hours
Live Rep (24/7)
Online Support
Customer Support
Business Hours
Live Rep (24/7)
Online Support
Types of Training
Training Docs
Webinars
Live Training (Online)
In Person
Types of Training
Training Docs
Webinars
Live Training (Online)
In Person
Vendor Details
Company Name
Promethium
Country
United States
Website
www.promethium.qcware.com
Vendor Details
Company Name
Alvascience
Founded
2018
Country
Italy
Website
www.alvascience.com