Average Ratings 0 Ratings

Total
ease
features
design
support

No User Reviews. Be the first to provide a review:

Write a Review

Average Ratings 0 Ratings

Total
ease
features
design
support

No User Reviews. Be the first to provide a review:

Write a Review

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

Quantum computing paves the way for the swift and cost-efficient creation of novel molecules and materials. InQuanto, an advanced platform for quantum computational chemistry, marks a significant advancement towards achieving this objective. The field of quantum chemistry seeks to precisely characterize and forecast the essential properties of matter, making it an invaluable asset for the innovation and formulation of new substances. Nonetheless, the intricacies of industrially relevant molecules and materials present challenges for accurate simulation. Current technologies necessitate a compromise, forcing users to choose between utilizing highly precise methods on minimal systems or resorting to approximations. InQuanto's adaptable workflow allows both computational chemists and quantum algorithm engineers to seamlessly integrate cutting-edge quantum algorithms with sophisticated subroutines and error mitigation techniques, optimizing performance on existing quantum platforms. This flexibility not only enhances research outcomes but also fosters collaboration among experts in the field, driving further innovation.

API Access

Has API No 

API Access

Has API No 

Screenshots View All

Screenshots View All

Integrations

Azure Marketplace No 

Integrations

Azure Marketplace Yes 

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 No 
On-Premises No 
iPhone App No 
iPad App No 
Android App No 
Windows Yes 
Mac Yes 
Linux Yes 
Chromebook No 

Customer Support

Business Hours Yes 
Live Rep (24/7) No 
Online Support Yes 

Customer Support

Business Hours No 
Live Rep (24/7) No 
Online Support Yes 

Types of Training

Training Docs No 
Webinars No 
Live Training (Online) No 
In Person No 

Types of Training

Training Docs Yes 
Webinars Yes 
Live Training (Online) Yes 
In Person No 

Vendor Details

Company Name

Aurora Fine Chemicals

Founded

1990

Country

United States

Website

aurorafinechemicals.com/drug-discovery-software.html

Vendor Details

Company Name

Quantinuum

Country

United States

Website

www.quantinuum.com/computationalchemistry/inquanto

Product Features

Product Features

Chemical

Certificates of Analysis No 
Chemical Process Simulation No 
Computer-Assisted Structure Elucidation (CASE) No 
ISO Management No 
Inventory Management No 
Particle Tracking No 
Reporting & Statistics No 
Samples Tracking No 
Traceability No 
Uncertainty Analysis No 

Alternatives

Alternatives

Azure Quantum Reviews

Azure Quantum

Microsoft
SILCS Reviews

SILCS

SilcsBio
3decision Reviews

3decision

Discngine
LIQUi|> Reviews

LIQUi|>

Microsoft
QX Simulator Reviews

QX Simulator

Quantum Computing Simulation