3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D
نویسندگان
چکیده
A novel set of 3D descriptors, based on local grid-based COSMO s-profiles (LSPs), has been recently proposed as a promising alternative to force-field based MIFs in 3DQSAR [1]. 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. Herein we present two applications of COSMOsar3D to ligand-based and structure-based modeling. In the first case, we formulated a binding mode hypothesis for a
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