Ioakimidis, Leukothea, Thoukydidis, Loizos , Mirza, Amin , Naeem, Saira and Reynisson, Johannes (2008) Benchmarking the reliability of QikProp. Correlation between experimental and predicted values. QSAR & Combinatorial Science, 27(4), pp. 445-456. ISSN (print) 1611-020X
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Official URL: http://dx.doi.org/doi:10.1002/qsar.200730051
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | adme properties, dipole moment, drug-like chemical space, electron affinity, ionisation potential, mm3 force-field, atomic physicochemical parameters, density-functional theory, virus thymidine kinase, molecular-mechanics, partition-coefficients, electron-affinities, channel blockers, drug solubility, herg |
| Research Area: | Biological sciences Cancer studies Chemistry |
| Faculty, School or Research Centre: | Faculty of Science (until 2011) |
| Depositing User: | Automatic Import Agent |
| Date Deposited: | 25 May 2012 15:42 |
| Last Modified: | 25 May 2012 15:42 |
| URI: | http://eprints.kingston.ac.uk/id/eprint/13901 |
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