Lorentz JÄNTSCHI (lori) works ?id=86
- [id] => 86
- [recorddate] => 2007:01:13:17:20:13
- [lastupdate] => 2007:01:13:17:20:13
- [type] => article
- [place] => www, Internet
- [subject] => chemistry - computational; chemistry - inorganic; chemistry - organic; informatics - models implementation; mathematics - modeling; medicine - informatics
- [relatedworks] =>
- 0 (highest):
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- 4 (some):
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- [file] => ?f=86
- [mime] => application/pdf
- [size] => 270766
- [pubname] => Electronic Journal of Biomedicine
- [pubinfo] => Red UniNet Spain
- [pubkey] => ISSN 1697-090X
- [workinfo] => 2006(2): 22-33
- [year] => 2006
- [title] => Modelling the inhibitory activity on carbonic anhydrase IV of substituted thiadiazole- and thiadiazoline- disulfonamides: integration of structure information
- [authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ
- [abstract] =>
Purpose: To analyze the relationships between inhibitory activities on carbonic anhydrase IV and structures of substituted 1,3,4-thiadiazole and 1,3,4-thiadiazoline disulfonamide through integration of compounds complex structure information by the use of Molecular Descriptors Family.
Method: A number of forty compounds were used to generate and compute the molecular descriptors family and to build structure-activity relationships models. The obtained multi-varied models (the models with two, respectively with four descriptors) were validated by computing the cross-validation leave-one-out score (r2cv-loo), and analyzed through assessment of the squared correlation coefficients (r2), and the models stability (r2 - r2cv-loo). The estimation abilities of the multi-varied MDF-SAR model with four descriptors were analyzed in training and test sets.
Results: Analysis of the obtained models shows that the best results was obtained by the multi-varied model with four molecular descriptors (r2 = 0.920). The prediction abilities of this model is sustained by the cross validation leave-one-out score (r2cv-loo = 0.903), the model stability (r2 - r2cv-loo = 0.017), and the results on training versus test analysis (no significant differences between correlation coefficients in training and test sets, p > 0.05). The multi-varied model which used four descriptors proved to render higher value of correlation coefficient comparing with previous reported models (p < 0.01).
Conclusion: The multi-varied model with four descriptors is a solid and reliable one and indicates that the inhibition activity on carbonic anhydrase IV of substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazoline-disulfonamides is like to be of geometry and topology nature, being in relation with compounds partial charges.
- [keywords] => Molecular Descriptors Family (MDF); Carbonic anhydrase IV inhibitors; Substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazoline-disulfonamides
- [acknowledgment] => Research was in partly supported by UEFISCSU Romania through project ET36/2005