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Two sets of molecular descriptors, the five experimental Abraham, and the five COSMOments of Klamt's COSMO-RS, have been compared for a data set of 470 compounds. Both sets are considered as almost complete sets of LFER. The two sets of descriptors are shown to exhibit a large overlap as far as their chemical content. The chemical information however is(More)
OBJECTIVES The fact that novel drug candidates are becoming increasingly insoluble is a major problem of current drug development. Computational tools may address this issue by screening for suitable solvents or by identifying potential novel cocrystal formers that increase bioavailability. In contrast to other more specialized methods, the fluid phase(More)
Using a general theory for partition coefficients based on a quantum chemically derived conductor-like screening model for real solvents sigma-moment descriptors, the logarithmic soil sorption coefficients log K(oc) of a database of 440 compounds has been successfully correlated, achieving a standard deviation (root-means-squared [RMS]) of 0.62 log-units on(More)
Models for the prediction of blood-brain partitioning (logBB) and human serum albumin binding (logK(HSA)) of neutral molecules were developed using the set of 5 COSMO-RS sigma-moments as descriptors. These sigma-moments have already been introduced earlier as a general descriptor set for partition coefficients. They are obtained from quantum chemical(More)
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for more realistic solvation (RS) simulations, has been used for the direct prediction of pKa constants of a large variety of 64 organic and inorganic acids. A highly significant correlation of r(2) = 0.984 with a(More)
A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation(More)
It is demonstrated that the fluid-phase thermodynamics theory conductor-like screening model for real solvents (COSMO-RS) as implemented in the COSMOtherm software can be used for accurate and efficient screening of coformers for active pharmaceutical ingredient (API) cocrystallization. The excess enthalpy, H(ex) , between an API-coformer mixture relative(More)
Bringing active pharmaceutical or agrochemical ingredients (APIs) in solution often is the most demanding step in pharmaceutical and agrochemical development. The COSMO-RS method, which has been originally developed by the author during his 12 years at Bayer, is a unique combination of quantum chemical information and liquid phase thermodynamics and(More)
The COSMO-RS method, originally developed for the prediction of liquid-liquid and liquid-vapor equilibrium constants based on quantum chemical calculations, has been extended to solid compounds by addition of a heuristic expression for the Gibbs free energy of fusion. By this addition, COSMO-RS is now capable of a priori prediction of aqueous solubilities(More)
The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field-based molecular simulation methods on one side and group contribution methods on the other. Through its unique combination of a quantum(More)