Absolv Description
Calculate Abraham Solvation Parameters, and other solvation-related properties for solutes, directly from the chemical structure
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ISO/IEC 27001 Information Security Certification will guarantee the confidentiality, integrity and protection of your data.
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Aurora Drug Discovery
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.
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Integrations
No Integrations at this time
Company Details
Company:
ACD/Labs
Year Founded:
1994
Headquarters:
Canada
Website:
www.acdlabs.com/products/percepta-platform/absolv/
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Product Details
Platforms
Windows
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