QSAR models for anti-androgenic effect - a preliminary study
Publication: Research - peer-review › Journal article – Annual report year: 2011
Three modelling systems (MultiCase (R), LeadScope (R) and MDL (R) QSAR) were used for construction of androgenic receptor antagonist models. There were 923-942 chemicals in the training sets. The models were cross-validated (leave-groups-out) with concordances of 77-81%, specificity of 78-91% and sensitivity of 51-76%. The specificity was highest in the MultiCase (R) model and the sensitivity was highest in the MDL (R) QSAR model. A complementary use of the models may be a valuable tool when optimizing the prediction of chemicals for androgenic receptor antagonism. When evaluating the fitness of the model for a particular application, balance of training sets, domain definition, and cut-offs for prediction interpretation should also be taken into account. Different descriptors in the modelling systems are illustrated with hydroxyflutamide and dexamethasone as examples (a non-steroid and a steroid anti-androgen, respectively). More research concerning the mechanism of anti-androgens would increase the possibility for further optimization of the QSAR models. Further expansion of the basis for the models is in progress, including the addition of more drugs.
| Original language | English |
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| Journal | S A R and Q S A R in Environmental Research |
| Publication date | 2011 |
| Volume | 22 |
| Journal number | 1-2, Sp. Iss. SI |
| Pages | 35-49 |
| ISSN | 1062-936X |
| DOIs | |
| State | Published |
| Citations | Web of Science® Times Cited: 3 |
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Keywords
- LeadScope, MultiCase, MDL, QSAR, Anti-androgen
ID: 5597055