3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D
© Tosco and Klamt; licensee BioMed Central Ltd. 2013
Published: 22 March 2013
A novel set of 3D descriptors, based on local grid-based COSMO σ-profiles (LSPs), has been recently proposed as a promising alternative to force-field based MIFs in 3D-QSAR . These descriptors are grounded in the quantum chemistry-based COSMO-RS theory, which has become one of the methods of choice for the prediction of fluid phase equilibrium constants (e.g., partition coefficients, solubilities, vapor pressures) in pharmaceutical chemistry and chemical engineering.
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