Audience
Drug Discovery Chemists
About Absolv
Calculate Abraham Solvation Parameters and various solvation-related properties of solutes, directly from chemical structure.
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Aurora employs quantum mechanics, thermodynamics, and an advanced continuous water model for solvation effects to calculate ligand´s binding affinities. This approach differs dramatically from scoring functions that are commonly used for binding affinity predictions. By including the entropy and aqueous electrostatic contributions in to the calculations directly, Aurora algorithms produce much more accurate and robust values of binding free energies. Interaction of a ligand with a protein is characterized by the value of binding free energy. The free energy (F) is the thermodynamic quantity that is directly related to experimentally measurable value of inhibition constant (IC50) and depends on electrostatic, quantum, aqueous solvation forces, as well as on statistical properties of interacting molecules. There are two major contributing quantities leading to non-additivity in F: 1) the electrostatic and solvation energy and 2) the entropy.
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Iktos
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Integrations
No integrations listed.
Company Information
ACD/Labs
Founded: 1994
Canada
www.acdlabs.com/products/percepta-platform/absolv/
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Product Details
Platforms Supported
Windows