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Description

Aurora utilizes principles of quantum mechanics and thermodynamics alongside a sophisticated continuous water model to assess the solvation effects on ligand binding affinities. This methodology is significantly different from the traditional scoring functions typically employed for predicting binding affinities. By integrating entropy and aqueous electrostatic contributions directly into the computations, Aurora's algorithms yield far more precise and reliable binding free energy values. The interaction between a ligand and a protein is fundamentally defined by the binding free energy value. This free energy (F) serves as a thermodynamic measure that correlates directly with the experimentally determined inhibition constant (IC50), influenced by factors such as electrostatic interactions, quantum effects, aqueous solvation forces, and the statistical characteristics of the molecules involved. Non-additivity in F arises primarily from two key components: the electrostatic and solvation energy, and the entropy, which together contribute to the complexity of ligand-protein interactions. Understanding these contributions is essential for the accurate prediction of binding affinities in drug design and molecular biology.

Description

FactSage is an extensive software and database suite for thermochemical analysis, created in collaboration by Thermfact/CRCT based in Montreal, Canada, and GTT-Technologies located in Aachen, Germany. Launched in 2001, it combines the capabilities of the FACT-Win/FAC*T and ChemSage/SOLGASMIX thermochemical tools, which stem from over two decades of joint research. This software features a collection of modules for information retrieval, database access, calculations, and data manipulation that cater to a wide range of pure substances and solution data. It serves a diverse array of users, including those in industry, government, and academia, across disciplines such as materials science, pyrometallurgy, hydrometallurgy, electrometallurgy, corrosion science, glass technology, combustion, ceramics, and geology. Users can tap into thermodynamic data for numerous compounds and have access to evaluated databases for hundreds of solutions, which encompass metals, oxides, slags, mattes, salts, and various aqueous solutions. Overall, FactSage stands as a vital tool for professionals seeking reliable thermochemical information and analysis.

API Access

Has API

API Access

Has API

Screenshots View All

Screenshots View All

Integrations

No details available.

Integrations

No details available.

Pricing Details

No price information available.
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

Aurora Fine Chemicals

Founded

1990

Country

United States

Website

aurorafinechemicals.com/drug-discovery-software.html

Vendor Details

Company Name

FactSage

Founded

2001

Country

Canada

Website

factsage.com/introduction/

Product Features

Product Features

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