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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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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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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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Automated Computation of Materials Properties

Materials Informatics, 2019

2019

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Pauling File: Toward a Holistic View

Materials Informatics, 2019

2019

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A High‐Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

Materials Informatics, 2019

2019

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Crystallography Open Database: History, Development, and Perspectives

Materials Informatics, 2019

2019

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Machine Learning Interatomic Potentials for Global Optimization and Molecular Dynamics Simulation

Materials Informatics, 2019

2019

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From Topological Descriptors to Expert Systems: A Route to Predictable Materials

Materials Informatics, 2019

2019

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Cognitive Chemistry: The Marriage of Machine Learning and Chemistry to Accelerate Materials Discovery

Materials Informatics, 2019

2019

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Modeling Materials Quantum Properties with Machine Learning

Materials Informatics, 2019

2019

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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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The Inorganic Crystal Structure Database (ICSD): A Tool for Materials Sciences

Materials Informatics, 2019

2019

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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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EULA

Materials Informatics, 2019

2019

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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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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

Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors

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

Automated Computation of Materials Properties

Pauling File: Toward a Holistic View

A High‐Throughput Computational Study Driven by the AiiDA Materials Informatics Framework and the PAULING FILE as Reference Database

Crystallography Open Database: History, Development, and Perspectives

Machine Learning Interatomic Potentials for Global Optimization and Molecular Dynamics Simulation

From Topological Descriptors to Expert Systems: A Route to Predictable Materials

Cognitive Chemistry: The Marriage of Machine Learning and Chemistry to Accelerate Materials Discovery

Modeling Materials Quantum Properties with Machine Learning

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

The Inorganic Crystal Structure Database (ICSD): A Tool for Materials Sciences

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

EULA

Front Matter

Preface

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