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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