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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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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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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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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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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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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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Antitumor Agents. 213. † Modeling of Epipodophyllotoxin Derivatives Using Variable Selection k Nearest Neighbor QSAR Method

Journal of medicinal chemistry, 2002-05, Vol.45 (11), p.2294-2309

2002

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Thermodynamic Parameters for the Helix-Coil Transition of Oligopeptides: Molecular Dynamics Simulation With the Peptide Growth Method

Proceedings of the National Academy of Sciences - PNAS, 1995-11, Vol.92 (24), p.10924-10928

1995

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Four-body potentials reveal protein-specific correlations to stability changes caused by hydrophobic core mutations

Journal of molecular biology, 2001-08, Vol.311 (4), p.625-638

2001

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Antitumor Agents. 199. † Three-Dimensional Quantitative Structure−Activity Relationship Study of the Colchicine Binding Site Ligands Using Comparative Molecular Field Analysis

Journal of medicinal chemistry, 2000-01, Vol.43 (2), p.167-176

2000

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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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Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Journal of computer-aided molecular design, 2005-04, Vol.19 (4), p.229-242

2005

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Free Energies for Refolding of the Common β Turn into the Inverse- Common β Turn: Simulation of the Role of D/L Chirality

Proceedings of the National Academy of Sciences - PNAS, 1993-08, Vol.90 (16), p.7898-7902

1993

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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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4.07 - Predictive Quantitative Structure–Activity Relationship Modeling

Comprehensive Medicinal Chemistry II, 2007, Vol.4, p.149-165

Tropsha, A.

Second Edition, 2007

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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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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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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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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

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

Progress toward a universal biomedical data translator

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

Chemoinformatics approaches to virtual screening

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

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

Antitumor Agents. 213. † Modeling of Epipodophyllotoxin Derivatives Using Variable Selection k Nearest Neighbor QSAR Method

Thermodynamic Parameters for the Helix-Coil Transition of Oligopeptides: Molecular Dynamics Simulation With the Peptide Growth Method

Four-body potentials reveal protein-specific correlations to stability changes caused by hydrophobic core mutations

Antitumor Agents. 199. † Three-Dimensional Quantitative Structure−Activity Relationship Study of the Colchicine Binding Site Ligands Using Comparative Molecular Field Analysis

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

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Free Energies for Refolding of the Common β Turn into the Inverse- Common β Turn: Simulation of the Role of D/L Chirality

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

4.07 - Predictive Quantitative Structure–Activity Relationship Modeling

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

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

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

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