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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
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