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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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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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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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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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HiT QSAR Study of Antivirals’ Bioavailability

Antiviral research, 2009-05, Vol.82 (2), p.A56-A56

2009

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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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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 "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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Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst[sup]TM[[sup] HypoGen and k-nearest neighbor QSAR methods

Journal of molecular graphics & modelling, 2004-10, Vol.23 (2), p.129-138

2004

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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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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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A new approach to protein fold recognition based on Delaunay tessellation of protein structure

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, 1997, p.486

1997

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Statistical geometry analysis of proteins: implications for inverted structure prediction

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, 1996, p.614

1996

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Free energies for refolding of the common β turn into the inverse-common β turns : simulation of the role of D/L chirality

Proceedings of the National Academy of Sciences - PNAS, 1993, Vol.90 (16), p.7898-7902

1993

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Structure-activity relationship in the series of muscarinic acetylcholine receptor agonists: three types of agonist-receptor complexes

Bioorganicheskaia khimiia, 1985-10, Vol.11 (10), p.1391

1985

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Structure-activity relationship in the series of muscarinic acetylcholine receptor antagonists: four types of antagonist-receptor binding

Bioorganicheskaia khimiia, 1985-10, Vol.11 (10), p.1402

1985

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Configuration and properties of a binding site for thyroid hormones on a specific receptor

Bioorganicheskaia khimiia, 1984-04, Vol.10 (4), p.483

1984

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Phantom PAINS: Problems with the Utility of Alerts for P an- A ssay IN terference Compound S

Journal of chemical information and modeling, 2017-03, Vol.57 (3), p.417-427

2017

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Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents

Bulletin of the Korean Chemical Society, 2011, Vol.32 (7), p.2397-2404

2011

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Potential of short-term biological assays to quantitatively predict chronic toxicity

Toxicology letters, 2013-08, Vol.221, p.S52-S53

Tropsha, Alexander

2013

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Recent trends in statistical QSAR modeling of environmental chemical toxicity

Experientia supplementum (2012), 2012, Vol.101, p.381

Tropsha, Alexander

2012

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Learning Drug-Disease-Target Embedding (DDTE) from knowledge graphs to inform drug repurposing hypotheses

Journal of biomedical informatics, 2021-07, Vol.119, p.103838-103838, Article 103838

2021

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Modeling Liver-Related Adverse Effects of Drugs Using k Nearest Neighbor Quantitative Structure−Activity Relationship Method

Chemical research in toxicology, 2010-04, Vol.23 (4), p.724-732

2010

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Proteins - Chemistry
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Animals
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Binding Sites
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Humans
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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

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

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

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

HiT QSAR Study of Antivirals’ Bioavailability

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

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

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

Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst[sup]TM[[sup] HypoGen and k-nearest neighbor QSAR methods

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

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

A new approach to protein fold recognition based on Delaunay tessellation of protein structure

Statistical geometry analysis of proteins: implications for inverted structure prediction

Free energies for refolding of the common β turn into the inverse-common β turns : simulation of the role of D/L chirality

Structure-activity relationship in the series of muscarinic acetylcholine receptor agonists: three types of agonist-receptor complexes

Structure-activity relationship in the series of muscarinic acetylcholine receptor antagonists: four types of antagonist-receptor binding

Configuration and properties of a binding site for thyroid hormones on a specific receptor

Phantom PAINS: Problems with the Utility of Alerts for P an- A ssay IN terference Compound S

Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents

Potential of short-term biological assays to quantitatively predict chronic toxicity

Recent trends in statistical QSAR modeling of environmental chemical toxicity

Learning Drug-Disease-Target Embedding (DDTE) from knowledge graphs to inform drug repurposing hypotheses

Modeling Liver-Related Adverse Effects of Drugs Using k Nearest Neighbor Quantitative Structure−Activity Relationship Method

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