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Average Ratings 0 Ratings
Description
Percepta allows you to calculate a variety physicochemical properties (PhysChem), ADME properties and toxicity endpoints. You can easily evaluate results from physicochemical, ADME and toxicity calculators - each module provides prediction--specific information, tools such as structure highlighting, calculation protocols, and other tools. Powerful filtering, sorting and graphing tools make it easy to evaluate predicted results. To assess confidence in the predicted result, and its relevance to your current project, you can use reliability index, probability, and/or similar structures from training sets. Calculated molecular properties data can be used to study structural modification/lead optimizing to achieve the target product profile (absorption distribution metabolism excretion). Use experimental data to improve your understanding of the proprietary chemical space and improve prediction accuracy with inbuilt machine learning capabilities.
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.
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
Yes
Webinars
Yes
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
Advanced Chemistry Development
Founded
1994
Country
Canada
Website
www.acdlabs.com/products/percepta/
Vendor Details
Company Name
Aurora Fine Chemicals
Founded
1990
Country
United States
Website
aurorafinechemicals.com/drug-discovery-software.html
Product Features
Scientific Data Management System (SDMS)
Analytics
No
Artificial Intelligence (AI)
No
Audit
No
Centralized Data Repository
No
Collaboration
No
Compliance
No
Data Security
No
ELN Integration
No
LIMS Integration
No
Workflows
No