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What is Aurora Drug Discovery?

Aurora applies concepts from quantum mechanics and thermodynamics alongside an advanced continuous water model to evaluate solvation effects when determining the binding affinities of ligands. This approach is notably different from the conventional scoring functions that are commonly used to predict binding affinities. By incorporating both entropy and aqueous electrostatic elements into their calculations, the algorithms developed by Aurora provide notably more accurate and dependable estimates of binding free energies. The binding free energy, a key thermodynamic measure, fundamentally dictates the interaction between a ligand and a protein and is directly associated with the experimentally measurable inhibition constant (IC50). Various elements, such as electrostatic interactions, quantum phenomena, solvation dynamics, and the statistical behavior of molecules, all play a role in influencing this free energy (F). The non-additive characteristics of F arise primarily from two key components: the synergistic effects of electrostatic and solvation energies, as well as the entropy present in the system. Gaining a comprehensive understanding of these factors enhances the insight into the molecular interactions that are crucial for effective drug design and development.

What is ACD/Labs Percepta Platform?

Percepta provides a comprehensive platform for calculating a range of physicochemical properties, as well as ADME characteristics and toxicity endpoints. Users can seamlessly analyze outcomes from its various calculators, with each module offering targeted information, features like structure highlighting, and specific calculation methods. Additionally, the platform includes robust filtering, sorting, and graphing functionalities, which facilitate the examination of predicted outcomes. To gauge the reliability of these predictions and their applicability to your current endeavors, you can utilize metrics such as reliability index, probability assessments, and comparisons with similar structures from established training sets. The data on calculated molecular properties can also be leveraged for studying structural modifications and optimizing leads to align with the desired product profile concerning absorption, distribution, metabolism, and excretion. Furthermore, incorporating experimental data can enhance your comprehension of the unique chemical landscape while simultaneously boosting the accuracy of predictions through integrated machine learning features. This multifaceted approach not only streamlines research but also fosters innovation in chemical property analysis.

Media

Media

Integrations Supported

Additional information not provided

Integrations Supported

Additional information not provided

API Availability

Has API

API Availability

Has API

Pricing Information

Pricing not provided.
Free Trial Offered?
Free Version

Pricing Information

Pricing not provided.
Free Trial Offered?
Free Version

Supported Platforms

SaaS
Android
iPhone
iPad
Windows
Mac
On-Prem
Chromebook
Linux

Supported Platforms

SaaS
Android
iPhone
iPad
Windows
Mac
On-Prem
Chromebook
Linux

Customer Service / Support

Standard Support
24 Hour Support
Web-Based Support

Customer Service / Support

Standard Support
24 Hour Support
Web-Based Support

Training Options

Documentation Hub
Webinars
Online Training
On-Site Training

Training Options

Documentation Hub
Webinars
Online Training
On-Site Training

Company Facts

Organization Name

Aurora Fine Chemicals

Date Founded

1990

Company Location

United States

Company Website

aurorafinechemicals.com/drug-discovery-software.html

Company Facts

Organization Name

Advanced Chemistry Development

Date Founded

1994

Company Location

Canada

Company Website

www.acdlabs.com/products/percepta/

Categories and Features

Categories and Features

Scientific Data Management System (SDMS)

Analytics
Artificial Intelligence (AI)
Audit
Centralized Data Repository
Collaboration
Compliance
Data Security
ELN Integration
LIMS Integration
Workflows

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