• Publications
  • Influence
Beware of q2!
Validation is a crucial aspect of any quantitative structure-activity relationship (QSAR) modeling. This paper examines one of the most popular validation criteria, leave-one-out cross-validated R2Expand
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  • 207
Best Practices for QSAR Model Development, Validation, and Exploitation
  • A. Tropsha
  • Medicine, Chemistry
  • Molecular informatics
  • 12 July 2010
After nearly five decades “in the making”, QSAR modeling has established itself as one of the major computational molecular modeling methodologies. As any mature research discipline, QSAR modelingExpand
  • 890
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Beware of q 2
Validation is a crucial aspect of any quantitative structure–activity relationship (QSAR) modeling. This paper examines one of the most popular validation criteria, leave-one-out cross-validated R2Expand
  • 356
  • 38
Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
tl;dr
We propose a method for rational division of an experimental SAR dataset into the training and test set, which are used for model development and validation, respectively, based on diversity principles. Expand
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Rational selection of training and test sets for the development of validated QSAR models
tl;dr
We propose several approaches to the division of experimental datasets into training and test sets and apply them in QSAR studies of 48 functionalized amino acid anticonvulsants and a series of 157 epipodophyllotoxin derivatives. Expand
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Autoimmunity is triggered by cPR-3(105–201), a protein complementary to human autoantigen proteinase-3
It remains unclear how and why autoimmunity occurs. Here we show evidence for a previously unrecognized and possibly general mechanism of autoimmunity. This new finding was discovered serendipitouslyExpand
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Novel Variable Selection Quantitative Structure-Property Relationship Approach Based on the k-Nearest-Neighbor Principle
tl;dr
A novel automated variable selection quantitative structure-activity relationship (QSAR) method, based on the kappa-nearest neighbor principle (kNN-QSARI) has been developed to find the most chemically similar compounds from the data set. Expand
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  • 17
Quantitative nanostructure-activity relationship modeling.
Evaluation of biological effects, both desired and undesired, caused by manufactured nanoparticles (MNPs) is of critical importance for nanotechnology. Experimental studies, especially toxicological,Expand
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Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
One of the most important characteristics of Quantitative Structure ActivityRelashionships (QSAR) models is their predictive power. The latter can bedefined as the ability of a model to predictExpand
  • 310
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Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research
tl;dr
We discuss several case studies where chemical curation of the original database enabled the successful modeling study (specifically, QSAR analysis) or resulted in a significant improvement of model's prediction accuracy. Expand
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