Corpus ID: 55787743

True prediction by consensus for small sets of cyclooxigenase-2 inhibitors

  title={True prediction by consensus for small sets of cyclooxigenase-2 inhibitors},
  author={Jesus Vicente De Julian-Oniz and E. Besal{\'u} and R. Garc{\'i}a-Domenech},
  journal={Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical \& analytical},
A set of 21 previously published COX-2 inhibitors has been analyzed in order to obtain a new paradigm capable of obtaining true predictions of the activity. Overfitting in the models has effectively been prevented even for small training sets. The most significant variables for the prediction of the property have been selected, and outliers have also been easily identified with this approach. Topological indices have been used as descriptors. 

Figures and Tables from this paper

Internal test sets studies in a group of antimalarials
Topological indices have been applied to build QSAR models for a set of 20 an- timalarial cyclic peroxy cetals. In order to evalua te the reliability of the proposed linear models leave-n-out andExpand
Fast Modeling of Binding Affinities by Means of Superposing Significant Interaction Rules (SSIR) Method
  • E. Besalú
  • Computer Science, Medicine
  • International journal of molecular sciences
  • 2016
SSIR operates from statistical significances calculated from the available library of compounds and according to the previously attached molecular labels of interest or non-interest, and allows dealing with almost any combinatorial data set, even in a confidential manner, if desired. Expand
Discriminating Drug-Like Compounds by Partition Trees with Quantum Similarity Indices and Graph Invariants.
The contribution of the present paper consists of presenting an effective ranking method able to improve the probability of finding drug-like substances by using these types of molecular descriptors. Expand
Superaugmented eccentric connectivity indices: new-generation highly discriminating topological descriptors for QSAR/QSPR modeling
New-generation highly discriminating topological descriptors, termed superaugmented eccentric connectivity indices (SAξc), have been conceptualized in the present study. The values of SAξc for allExpand


Sercel A 24 CarbO R & Besalu E
  • 2003
Molecular connectivity in chemistry 26 Besalu E
  • J math Chem,
  • 2001