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Quantum Chemical and Machine Learning Calculations of the Intrinsic Aqueous Solubility of Druglike MoleculesWednesday, 20 March 2013 at 15:45  Add to Calendar ▼2013-03-20 15:45:002013-03-20 16:45:00Europe/LondonQuantum Chemical and Machine Learning Calculations of the Intrinsic Aqueous Solubility of Druglike MoleculesSELECTBIOenquiries@selectbiosciences.comWe show that the intrinsic aqueous solubility of crystalline druglike molecules can be computed with reasonable accuracy from crystal lattice simulations for the sublimation free energies, and the 3D Reference Interaction Site Model for hydration free energies. We compare these results with those obtained by machine learning. |
Add to Calendar ▼2013-03-19 00:00:002013-03-20 00:00:00Europe/LondonFormulation and SolubilitySELECTBIOenquiries@selectbiosciences.com
