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QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformis |
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| Authors: | S Kar AP Harding PLA Popelier |
| Institution: | 1. Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutical Technology , Jadavpur University , Kolkata, India;2. Manchester Interdisciplinary Biocenter (MIB) , Manchester, UK and School of Chemistry, University of Manchester, Manchester, UK |
| Abstract: | |
| Keywords: | QTMS QSAR ab initio aldehydes QSPR external validation electron density atoms in molecules quantum chemical topology |