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Beware of R(2): Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Journal of chemical information and modeling, 2015-07, Vol.55 (7), p.1316-1322

2015

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Beware of R 2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Journal of chemical information and modeling, 2015-07, Vol.55 (7), p.1316-1322

2015

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Beware of R2: simple, unambiguous assessment of the prediction accuracy of QSAR and QSPR models

Journal of chemical information and modeling, 2015-07, Vol.55 (7), p.1316-1322

2015

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Using semantic analysis of texts for the identification of drugs with similar therapeutic effects

Russian chemical bulletin, 2017-11, Vol.66 (11), p.2180-2189

2017

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QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action

SAR and QSAR in environmental research, 2011-07, Vol.22 (5-6), p.575-601

2011

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Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Journal of computer-aided molecular design, 2002-05, Vol.16 (5-6), p.357-369

2002

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Biolink Model: A universal schema for knowledge graphs in clinical, biomedical, and translational science

Clinical and translational science, 2022-08, Vol.15 (8), p.1848-1855

2022

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Progress toward a universal biomedical data translator

Clinical and translational science, 2022-08, Vol.15 (8), p.1838-1847

2022

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QSAR Modeling of Datasets with Enantioselective Compounds using Chirality Sensitive Molecular Descriptors

SAR and QSAR in environmental research, 2005-02, Vol.16 (1-2), p.93-102

2005

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Rational selection of training and test sets for the development of validated QSAR models

Journal of computer-aided molecular design, 2003-02, Vol.17 (2-4), p.241-253

2003

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Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

Journal of medicinal chemistry, 2006-05, Vol.49 (9), p.2713-2724

2006

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Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations

Bioinformatics, 2003-08, Vol.19 (12), p.1540-1548

2003

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Beware of R^sup 2^: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Journal of chemical information and modeling, 2015-07, Vol.55 (7), p.1316

2015

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Application of Validated QSAR Models of D 1 Dopaminergic Antagonists for Database Mining

Journal of medicinal chemistry, 2005-11, Vol.48 (23), p.7322-7332

2005

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Chemoinformatics approaches to virtual screening

1, 2008

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kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications

Journal of chemical information and modeling, 2005-05, Vol.45 (3), p.777-785

2005

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Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds

Journal of medicinal chemistry, 2004-04, Vol.47 (9), p.2356-2364

2004

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ON THE ROLE OF INFECTION IN ALZHEIMER’S DISEASE (AD): HERPES VIRUSES ARE ASSOCIATED WITH SIGNIFICANT INCREASE IN AD RISK IN A LARGE POPULATION-REPRESENTATIVE SAMPLE OF ELDERLY INDIVIDUALS

Alzheimer's & dementia, 2017-07, Vol.13 (7), p.P1423-P1424

2017

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Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

Journal of medicinal chemistry, 2002-06, Vol.45 (13), p.2811-2823

2002

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Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Molecular diversity, 2000-01, Vol.5 (4), p.231

2000

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Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k-Nearest-Neighbor Principle

Journal of Chemical Information and Computer Sciences, 2000-01, Vol.40 (1), p.185-194

2000

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Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.844-851

2006

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Three new consensus QSAR models for the prediction of Ames genotoxicity

Mutagenesis, 2004-09, Vol.19 (5), p.365-377

2004

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Comparing graph representations of protein structure for mining family-specific residue-based packing motifs

Journal of computational biology, 2005-07, Vol.12 (6), p.657-671

2005

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Combinatorial QSAR of Ambergris Fragrance Compounds

Journal of Chemical Information and Computer Sciences, 2004-03, Vol.44 (2), p.582-595

2004

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Beware of R(2): Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Beware of R 2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Beware of R2: simple, unambiguous assessment of the prediction accuracy of QSAR and QSPR models

Using semantic analysis of texts for the identification of drugs with similar therapeutic effects

QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Biolink Model: A universal schema for knowledge graphs in clinical, biomedical, and translational science

Progress toward a universal biomedical data translator

QSAR Modeling of Datasets with Enantioselective Compounds using Chirality Sensitive Molecular Descriptors

Rational selection of training and test sets for the development of validated QSAR models

Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces

Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations

Beware of R^sup 2^: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

Application of Validated QSAR Models of D 1 Dopaminergic Antagonists for Database Mining

Chemoinformatics approaches to virtual screening

kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications

Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds

ON THE ROLE OF INFECTION IN ALZHEIMER’S DISEASE (AD): HERPES VIRUSES ARE ASSOCIATED WITH SIGNIFICANT INCREASE IN AD RISK IN A LARGE POPULATION-REPRESENTATIVE SAMPLE OF ELDERLY INDIVIDUALS

Quantitative Structure−Activity Relationship Analysis of Functionalized Amino Acid Anticonvulsant Agents Using k Nearest Neighbor and Simulated Annealing PLS Methods

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k-Nearest-Neighbor Principle

Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)

Three new consensus QSAR models for the prediction of Ames genotoxicity

Comparing graph representations of protein structure for mining family-specific residue-based packing motifs

Combinatorial QSAR of Ambergris Fragrance Compounds

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