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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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Materials Informatics: Methods, Tools, and Applications

1, 2019

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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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Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors

Journal of medicinal chemistry, 2018-04, Vol.61 (8), p.3582-3594

2018

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Chemoinformatics approaches to virtual screening

1, 2008

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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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Use of Cell Viability Assay Data Improves the Prediction Accuracy of Conventional Quantitative Structure-Activity Relationship Models of Animal Carcinogenicity

Environmental health perspectives, 2008-04, Vol.116 (4), p.506-513

2008

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Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices

Chemistry Central journal, 2009-06, Vol.3 (S1), Article O9

2009

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

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

2005

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Quantitative Structure−Activity Relationship Modeling of Dopamine D1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms−Partial Least-Squares, and K Nearest Neighbor Methods

Journal of medicinal chemistry, 1999-08, Vol.42 (17), p.3217-3226

1999

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Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds

Protein science, 1994-02, Vol.3 (2), p.345-355

1994

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Relative Binding Free Energies of Peptide Inhibitors of HIV-1 Protease: The Influence of the Active Site Protonation State

Journal of medicinal chemistry, 1995-01, Vol.38 (1), p.42-48

1995

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

SAR and QSAR in environmental research, 2011-01, Vol.22 (5-6), p.575-601

2011

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Synthesis, Evaluation, and Comparative Molecular Field Analysis of 1-Phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as Ligands for Histamine H1 Receptors

Journal of medicinal chemistry, 1999-08, Vol.42 (16), p.3041-3054

1999

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The "random-coil" state of proteins: Comparison of database statistics and molecular simulations

Proteins, structure, function, and bioinformatics, 1999-09, Vol.36 (4), p.407-418

1999

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Front Matter

Chemoinformatics approaches to virtual screening, 2008

2008

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Preface

Chemoinformatics approaches to virtual screening, 2008

2008

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Chemoinformatics approaches to virtual screening, 2008

2008

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Subject Index

Chemoinformatics approaches to virtual screening, 2008

2008

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Conformational Analysis of D1 Dopamine Receptor Agonists: Pharmacophore Assessment and Receptor Mapping

Journal of medicinal chemistry, 1996-01, Vol.39 (1), p.285-296

1996

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Synthesis, evaluation, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine H(1) receptors

Journal of medicinal chemistry, 1999-08, Vol.42 (16), p.3041-3054

1999

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Focus-2D: a new approach to the design of targeted combinatorial chemical libraries

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, 1998, p.305

1998

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Quantitative structure-activity relationship modeling of dopamine D(1) antagonists using comparative molecular field analysis, genetic algorithms-partial least-squares, and K nearest neighbor methods

Journal of medicinal chemistry, 1999-08, Vol.42 (17), p.3217-3226

1999

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Cross-validated R2 guided region selection for CoMFA studies: 3D QSAR in drug design: recent advances

Perspectives in drug discovery and design, 1998, Vol.12-14, p.57-69

1998

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Making sense from antisense: A review of experimental data and developing ideas on sense-antisense peptide recognition

Journal of molecular recognition, 1992-06, Vol.5 (2), p.43-54

1992

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

Materials Informatics: Methods, Tools, and Applications

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

Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors

Chemoinformatics approaches to virtual screening

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

Use of Cell Viability Assay Data Improves the Prediction Accuracy of Conventional Quantitative Structure-Activity Relationship Models of Animal Carcinogenicity

Graph representation of molecular datasets: applications to dataset visualization and comparison using graph indices

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

Quantitative Structure−Activity Relationship Modeling of Dopamine D1 Antagonists Using Comparative Molecular Field Analysis, Genetic Algorithms−Partial Least-Squares, and K Nearest Neighbor Methods

Rational design of a three‐heptad coiled‐coil protein and comparison by molecular dynamics simulation with the GCN4 coiled coil: Presence of interior three‐center hydrogen bonds

Relative Binding Free Energies of Peptide Inhibitors of HIV-1 Protease: The Influence of the Active Site Protonation State

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

Synthesis, Evaluation, and Comparative Molecular Field Analysis of 1-Phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as Ligands for Histamine H1 Receptors

The "random-coil" state of proteins: Comparison of database statistics and molecular simulations

Front Matter

Preface

Contents

Subject Index

Conformational Analysis of D1 Dopamine Receptor Agonists: Pharmacophore Assessment and Receptor Mapping

Synthesis, evaluation, and comparative molecular field analysis of 1-phenyl-3-amino-1,2,3,4-tetrahydronaphthalenes as ligands for histamine H(1) receptors

Focus-2D: a new approach to the design of targeted combinatorial chemical libraries

Quantitative structure-activity relationship modeling of dopamine D(1) antagonists using comparative molecular field analysis, genetic algorithms-partial least-squares, and K nearest neighbor methods

Cross-validated R2 guided region selection for CoMFA studies: 3D QSAR in drug design: recent advances

Making sense from antisense: A review of experimental data and developing ideas on sense-antisense peptide recognition

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