Benchmarking the reliability of QikProp. Correlation between experimental and predicted values

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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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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