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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
Leverage the capabilities of biomedical data through the Polly Platform, which is designed to enhance the scalability of batch jobs, workflows, coding environments, and visualization tools. By facilitating resource pooling, Polly optimally allocates resources according to your specific usage needs and leverages spot instances whenever feasible. This functionality contributes to increased optimization, improved efficiency, quicker response times, and reduced costs associated with resource utilization. Additionally, Polly provides a real-time dashboard for monitoring resource consumption and expenses, effectively reducing the burden of resource management on your IT department. An essential aspect of Polly's framework is its commitment to version control, ensuring that your workflows and analyses maintain consistency through a strategic combination of dockers and interactive notebooks. Furthermore, we've implemented a system that enables seamless co-existence of data, code, and the computing environment, enhancing collaboration and reproducibility. With cloud-based data storage and project sharing capabilities, Polly guarantees that every analysis you conduct can be reliably reproduced and verified. Thus, Polly not only optimizes your workflow but also fosters a collaborative environment for continuous improvement and innovation.
API Access
Has API
API Access
Has API
Integrations
Amazon S3
Amazon Web Services (AWS)
Bitbucket
Box
Docker
Dropbox
GitHub
Google Drive
Jupyter Notebook
Integrations
Amazon S3
Amazon Web Services (AWS)
Bitbucket
Box
Docker
Dropbox
GitHub
Google Drive
Jupyter Notebook
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
Elucidata
Founded
2015
Country
United States
Website
elucidata.io
Product Features
Product Features
Data Visualization
Analytics
Content Management
Dashboard Creation
Filtered Views
OLAP
Relational Display
Simulation Models
Visual Discovery