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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

One of the leading applications for crafting Sankey diagrams is e!Sankey, which allows you to effectively illustrate the movement of materials, energy, or value streams within your organization or throughout the supply chain. These visually appealing diagrams can easily be included in reports or presentations, enhancing your communications. Utilizing data visualization helps demystify intricate relationships within process systems, making it an essential practice. Unlike standard flow charts, Sankey diagrams feature arrows whose widths correspond to the volume of flow, thereby highlighting the most significant flows within the network. With the intuitive net editor, you can effortlessly create your diagrams by simply drawing arrows and processes, facilitating a smooth design experience. Enjoy a straightforward entry and unit management system, complete with unit conversion capabilities. Additionally, e!Sankey offers the functionality to calculate flow quantities, further streamlining the process of generating informative and clear Sankey diagrams for your needs. This tool not only promotes clarity but also supports more effective decision-making based on visualized data.

API Access

Has API

API Access

Has API

Screenshots View All

Screenshots View All

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

ifu Hamburg

Country

Germany

Website

www.ifu.com

Product Features

Product Features

Diagram

Data Import / Export
Drag & Drop
Flowchart
For Developers
Mind Map
Multi-User Collaboration
Organizational Charting
Templates

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