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Average Ratings 0 Ratings
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
Biohub serves as an accessible platform dedicated to advancing the understanding of protein biology. It offers users the ESM model family, which includes ESMC, ESMFold2, and ESM3, alongside interactive tools and resources tailored for developers involved in protein science research. ESMC stands out as a cutting-edge protein language model, meticulously trained on vast amounts of evolutionary sequence data, allowing it to create representations that elucidate key mechanisms underlying protein structure and function. This model facilitates various applications such as functional analysis, predicting structures, designing proteins, and investigating the evolutionary connections among different proteins. Meanwhile, ESMFold2 specializes in predicting high-resolution, all-atom 3D structures of biomolecular complexes from sequences, while offering the option of including multiple sequence alignments to improve accuracy for difficult targets. Additionally, ESM3 takes a holistic approach by simultaneously modeling sequence, structure, and function, thus enabling the generation of innovative proteins through conditioning on a blend of these aspects. This unique integration of tools and models empowers researchers to explore new frontiers in protein science.
API Access
Has API
API Access
Has API
Integrations
ESMC
ESMFold2
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
Biohub
Founded
2016
Country
United States
Website
biohub.ai/