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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

Essential software toolkit for professionals in mineral processing for process research, development, analysis. You can quickly and easily perform thermodynamic and mineral processing calculations using a standard computer. This software is essential for process research, design, development, and digitalization. It can also be used to estimate process efficiencies, yields and environmental footprints. For more information, visit our web site.

API Access

Has API No 

API Access

Has API No 

Screenshots View All

Screenshots View All

Integrations

No details available.

Integrations

No details available.

Pricing Details

No price information available.
Free Trial No 
Free Version No 

Pricing Details

500 EUR per year
Various pricing and licensing models available for corporates, universities, and volume cases. Licenses are subscription based with mandatory annual fee.
Free Trial No 
Free Version Yes 

Deployment

Web-Based Yes 
On-Premises No 
iPhone App No 
iPad App No 
Android App No 
Windows No 
Mac No 
Linux No 
Chromebook No 

Deployment

Web-Based No 
On-Premises No 
iPhone App No 
iPad App No 
Android App No 
Windows Yes 
Mac No 
Linux No 
Chromebook No 

Customer Support

Business Hours Yes 
Live Rep (24/7) No 
Online Support Yes 

Customer Support

Business Hours Yes 
Live Rep (24/7) No 
Online Support Yes 

Types of Training

Training Docs No 
Webinars No 
Live Training (Online) No 
In Person No 

Types of Training

Training Docs Yes 
Webinars Yes 
Live Training (Online) No 
In Person Yes 

Vendor Details

Company Name

Aurora Fine Chemicals

Founded

1990

Country

United States

Website

aurorafinechemicals.com/drug-discovery-software.html

Vendor Details

Company Name

Metso

Founded

2020

Country

Finland

Website

www.metso.com/portfolio/hsc-chemistry/

Product Features

Product Features

Chemical

Certificates of Analysis No 
Chemical Process Simulation Yes 
Computer-Assisted Structure Elucidation (CASE) No 
ISO Management No 
Inventory Management Yes 
Particle Tracking No 
Reporting & Statistics No 
Samples Tracking No 
Traceability No 
Uncertainty Analysis No 

Environmental

Air Management No 
Auditing No 
Compliance Management No 
Document Management No 
Emissions Inventory No 
Hazardous Materials Control No 
Sustainability Management Yes 
Training Management No 
Waste Management No 
Water Management No 

Mining

3D Modeling No 
Cross Section Creation No 
Data Exchange No 
Data Storage No 
Exception Notification No 
Fence Diagrams No 
Log Map Creation No 
People Tracking No 
Pit Optimization Reporting No 
Risk Management No 
Volumetrics No 

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