Wichmann, Karin and Diedenhofen, Michael and Klamt, Andreas (2007) Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 47 (1). pp. 228-233. ISSN 1549-9596,
Full text not available from this repository. (Request a copy)Abstract
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 calculations using the continuum solvation model COSMO and a subsequent statistical decomposition of the resulting polarization charge densities. The model for blood-brain partitioning was built on a data set of 103 compounds and yielded a correlation coefficient of r(2) = 0.71 and an rms error of 0.40 log units. The human serum albumin binding model was built on a data set of 92 compounds and achieved an r(2) of 0.67 and an rms error of 0.33 log units. Both models were validated by leave-one-out cross-validation tests, which resulted in q(2) = 0.68 and a qms error of 0.42 for the logBB model and in q(2) = 0.63 and a qms error of 0.35 for the logK(HSA) model. Together with the previously published models for intestinal absorption and for drug solubility the presented two models complete the COSMO-RS based set of ADME prediction models.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | BARRIER PERMEATION; QUANTUM-CHEMISTRY; SCREENING MODEL; REAL SOLVENTS; SOLVATION; ENERGY; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 12 Jan 2021 09:59 |
| Last Modified: | 12 Jan 2021 09:59 |
| URI: | https://pred.uni-regensburg.de/id/eprint/33440 |
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