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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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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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Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Journal of computer-aided molecular design, 2002-05, Vol.16 (5-6), p.357-369

2002

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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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Rational selection of training and test sets for the development of validated QSAR models

Journal of computer-aided molecular design, 2003-02, Vol.17 (2-4), p.241-253

2003

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Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations

Bioinformatics, 2003-08, Vol.19 (12), p.1540-1548

2003

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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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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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Comparing graph representations of protein structure for mining family-specific residue-based packing motifs

Journal of computational biology, 2005-07, Vol.12 (6), p.657-671

2005

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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-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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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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Delaunay tessellation of proteins: four body nearest-neighbor propensities of amino acid residues

Journal of computational biology, 1996, Vol.3 (2), p.213-221

1996

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Modeling of p38 mitogen-activated protein kinase inhibitors using the Catalyst™ 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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Accurate prediction of the bound conformation of galanthamine in the active site of torpedo californica acetylcholinesterase using molecular docking

Journal of molecular graphics & modelling, 2001-01, Vol.19 (3), p.288-296

2001

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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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Accurate classification of protein structural families using coherent subgraph analysis

Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing, 2004, p.411

2004

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Rapid protein structure classification using one-dimensional structure profiles on the BioSCAN parallel computer

Bioinformatics, 1995-12, Vol.11 (6), p.675-679

1995

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Designing Focused Libraries for Drug Discovery: Hit to Lead to Drug

Journal of molecular graphics & modelling, 2002-06, Vol.20 (6), p.427-428

2002

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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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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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Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches

Journal of Chemical Information and Computer Sciences, 1998-03, Vol.38 (2), p.259-268

1998

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

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

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

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

Rational selection of training and test sets for the development of validated QSAR models

Development of a four-body statistical pseudo-potential to discriminate native from non-native protein conformations

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

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)

Comparing graph representations of protein structure for mining family-specific residue-based packing motifs

Combinatorial QSAR of Ambergris Fragrance Compounds

QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology

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

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

Delaunay tessellation of proteins: four body nearest-neighbor propensities of amino acid residues

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

Accurate prediction of the bound conformation of galanthamine in the active site of torpedo californica acetylcholinesterase using molecular docking

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

Accurate classification of protein structural families using coherent subgraph analysis

Rapid protein structure classification using one-dimensional structure profiles on the BioSCAN parallel computer

Designing Focused Libraries for Drug Discovery: Hit to Lead to Drug

Automated Pharmacophore Identification for Large Chemical Data Sets

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

Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches

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