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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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Surely you are joking, Mr Docking

Chemical Society reviews, 2023-02, Vol.52 (3), p.872-878

2023

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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 without borders

Chemical Society reviews, 2020-06, Vol.49 (11), p.3525-3564

2020

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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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Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species

Chemical research in toxicology, 2010-01, Vol.23 (1), p.171-183

2010

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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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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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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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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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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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QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology

Journal of Chemical Information and Computer Sciences, 2003-01, Vol.43 (1), p.144-154

2003

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Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods

Journal of pharmaceutical sciences, 2004-10, Vol.93 (10), p.2535-2544

2004

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Novel Chirality Descriptors Derived from Molecular Topology

Journal of Chemical Information and Computer Sciences, 2001-01, Vol.41 (1), p.147-158

2001

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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

QSAR & combinatorial science, 2003-04, Vol.22 (1), p.69-77

2003

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Rational principles of compound selection for combinatorial library design

Combinatorial chemistry & high throughput screening, 2002-03, Vol.5 (2), p.111

2002

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Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis

Journal of Chemical Information and Computer Sciences, 2002-07, Vol.42 (4), p.769-787

2002

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Generating folded protein structures with a lattice chain growth algorithm

The Journal of chemical physics, 2000-10, Vol.113 (13), p.5511-5524

2000

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Generalized linear response method: Application to hydration free energy calculations

Journal of computational chemistry, 1999-06, Vol.20 (8), p.749-759

1999

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Automated Pharmacophore Identification for Large Chemical Data Sets

Journal of Chemical Information and Computer Sciences, 1999-09, Vol.39 (5), p.887-896

1999

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Antitumor Agents. 183. † Syntheses, Conformational Analyses, and Antitubulin Activity of Allothiocolchicinoids

Journal of organic chemistry, 1998-06, Vol.63 (12), p.4018-4025

1998

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Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries

Journal of Chemical Information and Computer Sciences, 1998-03, Vol.38 (2), p.251-258

1998

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

Surely you are joking, Mr Docking

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

QSAR without borders

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

Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species

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

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

Chemoinformatics approaches to virtual screening

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

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)

Combinatorial QSAR of Ambergris Fragrance Compounds

QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology

Quantitative structure-pharmacokinetic parameters relationships (QSPKR) analysis of antimicrobial agents in humans using simulated annealing k-nearest-neighbor and partial least-square analysis methods

Novel Chirality Descriptors Derived from Molecular Topology

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Rational principles of compound selection for combinatorial library design

Novel ZE-Isomerism Descriptors Derived from Molecular Topology and Their Application to QSAR Analysis

Generating folded protein structures with a lattice chain growth algorithm

Generalized linear response method: Application to hydration free energy calculations

Automated Pharmacophore Identification for Large Chemical Data Sets

Antitumor Agents. 183. † Syntheses, Conformational Analyses, and Antitubulin Activity of Allothiocolchicinoids

Rational Combinatorial Library Design. 1. Focus-2D: A New Approach to the Design of Targeted Combinatorial Chemical Libraries

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