Average Ratings 0 Ratings
Average Ratings 0 Ratings
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
LiveDesign serves as an integrated informatics solution that empowers teams to accelerate their drug discovery initiatives through collaborative design, experimentation, analysis, tracking, and reporting on a unified platform. It allows for the collection of innovative ideas alongside experimental and modeling data seamlessly. Users can develop and archive new virtual compounds within a centralized repository, assess them with sophisticated models, and prioritize the most promising designs. By merging biological data and model outputs from various corporate databases, the platform leverages advanced cheminformatics to provide a comprehensive analysis of all information simultaneously, facilitating quicker compound development. The platform employs cutting-edge physics-based methodologies along with machine learning to enhance prediction accuracy significantly. Teams can collaborate in real-time, regardless of location, enabling them to share concepts, conduct tests, make revisions, and progress chemical series while maintaining a clear record of their work. This not only fosters innovation but also ensures that projects remain organized and efficient throughout the drug discovery process.
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
No price information available.
Free Trial
No
Free Version
No
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
Yes
On-Premises
No
iPhone App
No
iPad App
No
Android App
No
Windows
No
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
No
Webinars
No
Live Training (Online)
No
In Person
No
Vendor Details
Company Name
Aurora Fine Chemicals
Founded
1990
Country
United States
Website
aurorafinechemicals.com/drug-discovery-software.html
Vendor Details
Company Name
Schrödinger
Founded
1990
Country
United States
Website
www.schrodinger.com/products/livedesign/drug-discovery