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QSAR of caffeines by similarity cluster prediction |
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| Authors: | Teodora E Harsa Alexandra M Harsa Beata Szefler |
| Institution: | 1. Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 400028, Cluj, Romania 2. Department of Physical Chemistry, Collegium Medicum, Nicolaus Copernicus University, 85-950, Bydgoszcz, Poland |
| Abstract: | A novel QSAR approach based on correlation weighting and alignment over a hypermolecule that mimics the investigated correlational space was performed on a set of 40 caffeines downloaded from the PubChem database. The best models describing log P and LD50 values of this set of caffeine derivatives were validated against the external test set and in a new predictive model by using clusters of similarity. |
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