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An Introduction to Chemoinformatics

Rev ed., 2007

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Three-Dimensional Pharmacophore Methods in Drug Discovery

Journal of medicinal chemistry, 2010-01, Vol.53 (2), p.539-558

2010

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Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction

Journal of cheminformatics, 2022-06, Vol.14 (1), p.32-32, Article 32

2022

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Effect of missing data on multitask prediction methods

Journal of cheminformatics, 2018-05, Vol.10 (1), p.26-12, Article 26

2018

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Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 ( gpr126 ) mutant

eLife, 2019-06, Vol.8

2019

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Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity

Journal of chemical information and modeling, 2010-10, Vol.50 (10), p.1872-1886

2010

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Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features

Journal of chemical information and modeling, 2024-05, Vol.64 (9), p.3670-3688

2024

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Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion

Journal of chemical information and modeling, 2006-11, Vol.46 (6), p.2206-2219

2006

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Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening

Journal of Chemical Information and Modeling, 2009-06, Vol.49 (6), p.1330-1346

2009

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Scaffold Hopping Using Clique Detection Applied to Reduced Graphs

Journal of chemical information and modeling, 2006-03, Vol.46 (2), p.503-511

2006

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Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst

Journal of chemical information and modeling, 2005-03, Vol.45 (2), p.461-476

2005

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Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4167-4187

2019

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Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis

Journal of chemical information and modeling, 2015-09, Vol.55 (9), p.1781-1803

2015

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Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework

Journal of chemical information and modeling, 2019-01, Vol.59 (1), p.98-116

2019

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RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design

Molecular informatics, 2022-04, Vol.41 (4), p.e2100207-n/a

2022

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Enhancing reaction-based de novo design using a multi-label reaction class recommender

Journal of computer-aided molecular design, 2020-07, Vol.34 (7), p.783-803

2020

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New directions in library design and analysis

Current opinion in chemical biology, 2008-06, Vol.12 (3), p.372-378

Gillet, Valerie J

2008

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Knowledge-Based Approach to de Novo Design Using Reaction Vectors

Journal of Chemical Information and Modeling, 2009-05, Vol.49 (5), p.1163-1184

2009

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Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors

Molecular informatics, 2024-04, Vol.43 (4), p.e202300183-n/a

2024

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Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank

ChemMedChem, 2018-03, Vol.13 (6), p.607-613

2018

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Diversity selection algorithms

Wiley interdisciplinary reviews. Computational molecular science, 2011-07, Vol.1 (4), p.580-589

Gillet, Valerie J.

2011

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Emerging Pattern Mining To Aid Toxicological Knowledge Discovery

Journal of chemical information and modeling, 2014-07, Vol.54 (7), p.1864-1879

2014

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Amyloid binding and beyond: a new approach for Alzheimer's disease drug discovery targeting Aβo-PrP binding and downstream pathways

Chemical science (Cambridge), 2021-03, Vol.12 (1), p.3768-3785

2021

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Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.3074-3087

2012

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Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data

Journal of chemical information and modeling, 2014-12, Vol.54 (12), p.3302-3319

2014

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An Introduction to Chemoinformatics

Three-Dimensional Pharmacophore Methods in Drug Discovery

Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction

Effect of missing data on multitask prediction methods

Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 ( gpr126 ) mutant

Lead Optimization Using Matched Molecular Pairs: Inclusion of Contextual Information for Enhanced Prediction of hERG Inhibition, Solubility, and Lipophilicity

Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features

Analysis of Data Fusion Methods in Virtual Screening: Similarity and Group Fusion

Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening

Scaffold Hopping Using Clique Detection Applied to Reduced Graphs

Comparison of Conformational Analysis Techniques To Generate Pharmacophore Hypotheses Using Catalyst

Development and Application of a Data-Driven Reaction Classification Model: Comparison of an Electronic Lab Notebook and Medicinal Chemistry Literature

Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis

Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework

RENATE: A Pseudo‐retrosynthetic Tool for Synthetically Accessible de novo Design

Enhancing reaction-based de novo design using a multi-label reaction class recommender

New directions in library design and analysis

Knowledge-Based Approach to de Novo Design Using Reaction Vectors

Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitors

Bioisosteric Replacements Extracted from High‐Quality Structures in the Protein Databank

Diversity selection algorithms

Emerging Pattern Mining To Aid Toxicological Knowledge Discovery

Amyloid binding and beyond: a new approach for Alzheimer's disease drug discovery targeting Aβo-PrP binding and downstream pathways

Automating Knowledge Discovery for Toxicity Prediction Using Jumping Emerging Pattern Mining

Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data

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