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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
Energis is a European greentech software scale-up headquartered in Belgium.
Our mission: empower Energy Professionals with our AI & data-driven Energy Management Platform, Energis.Cloud, and trusted expertise, enabling them to overcome challenges, drive sustainable solutions, and achieve impactful results in energy management.
Energis.Cloud is a Flexible Energy Management Platform tailored for Energy Professionals, that automates energy efficiency workflows, from data collection to advanced analytics, giving you more time to focus on delivering value to your clients.
API Access
Has API
API Access
Has API
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
Energis
Founded
2017
Country
Belgium
Website
energis.cloud
Product Features
Product Features
Energy Management
Benchmarking
Bill Audit
Bill Database
Bill Importing
Budgeting & Forecasting
Compliance Management
Contract Management
Cost / Use Reporting
Emissions Monitoring
Energy Price Analysis
Facility Scheduling
Greenhouse Gas Tracking
Load Control
Load Forecasting
Meter Tracking
Risk Management
Weather Normalization