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Large-scale comparison of machine learning methods for drug target prediction on ChEMBL

Chemical science (Cambridge), 2018, Vol.9 (24), p.5441-5451

2018

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Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data

PLoS computational biology, 2013-02, Vol.9 (2), p.e1002899-e1002899

2013

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Global reactivity models are impactful in industrial synthesis applications

Journal of cheminformatics, 2023-02, Vol.15 (1), p.20-11, Article 20

2023

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Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development

PloS one, 2011-11, Vol.6 (11), p.e27518-e27518

2011

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Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

Journal of cheminformatics, 2013-09, Vol.5 (1), p.41-41, Article 41

2013

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Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

MedChemComm, 2011-01, Vol.2 (1), p.16-3

2011

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Correction: Global reactivity models are impactful in industrial synthesis applications

Journal of cheminformatics, 2023-03, Vol.15 (1), p.30-30, Article 30

2023

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Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data

Journal of medicinal chemistry, 2012-08, Vol.55 (16), p.7010-7020

2012

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Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

Journal of cheminformatics, 2013-09, Vol.5 (1), p.42-42, Article 42

2013

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Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks

Journal of chemical information and modeling, 2022-05, Vol.62 (9), p.2111-2120

2022

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Recent Advances in Chemoinformatics

Journal of chemical information and modeling, 2007-07, Vol.47 (4), p.1279-1293

2007

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Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching

Journal of chemical information and modeling, 2007-03, Vol.47 (2), p.295-301

2007

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Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA)

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.931-939

2004

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Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method

Journal of Chemical Information and Computer Sciences, 2003-05, Vol.43 (3), p.1077-1084

2003

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Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm

Journal of Chemical Information and Computer Sciences, 2004-05, Vol.44 (3), p.921-930

2004

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Mining protein dynamics from sets of crystal structures using “consensus structures”

Protein science, 2010-04, Vol.19 (4), p.742-752

2010

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Large-scale comparison of machine learning methods for drug target prediction on ChEMBLElectronic supplementary information (ESI) available: Overview, Data Collection and Clustering, Methods, Results, Appendix. See DOI: 10.1039/c8sc00148k

2018-06

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Large-scale comparison of machine learning methods for drug target prediction on ChEMBL† †Electronic supplementary information (ESI) available: Overview, Data Collection and Clustering, Methods, Results, Appendix. See DOI: 10.1039/c8sc00148k

Chemical science (Cambridge), 2018-06, Vol.9 (24), p.5441-5451

2018

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The compressed feature matrix--a fast method for feature based substructure search

Journal of molecular modeling, 2003-08, Vol.9 (4), p.235-241

2003

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Optimal assignment kernels for attributed molecular graphs

ACM International Conference Proceeding Series; Vol. 119: Proceedings of the 22nd international conference on Machine learning; 07-11 Aug. 2005, 2005, p.225-232

2005

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A genetics-led approach defines the drug target landscape of 30 immune-related traits

Nature genetics, 2019-07, Vol.51 (7), p.1082-1091

2019

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Kernel Functions for Attributed Molecular Graphs - A New Similarity-Based Approach to ADME Prediction in Classification and Regression

QSAR & combinatorial science, 2006-04, Vol.25 (4), p.317-326

2006

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Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and Regression

QSAR & combinatorial science, 2004-07, Vol.23 (5), p.311-318

2004

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Data and Graph Mining in Chemical Space for ADME and Activity Data Sets

QSAR & combinatorial science, 2006-03, Vol.25 (3), p.205-220

2006

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Feature selection for descriptor based classificaiton models. 1. Theory and GA-SEC algorithm

Journal of chemical information and modeling, 2004-05, Vol.44 (3), p.921

2004

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Large-scale comparison of machine learning methods for drug target prediction on ChEMBL

Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data

Global reactivity models are impactful in industrial synthesis applications

Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

Correction: Global reactivity models are impactful in industrial synthesis applications

Identifying Novel Adenosine Receptor Ligands by Simultaneous Proteochemometric Modeling of Rat and Human Bioactivity Data

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks

Recent Advances in Chemoinformatics

Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching

Feature Selection for Descriptor Based Classification Models. 2. Human Intestinal Absorption (HIA)

Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method

Feature Selection for Descriptor Based Classification Models. 1. Theory and GA-SEC Algorithm

Mining protein dynamics from sets of crystal structures using “consensus structures”

Large-scale comparison of machine learning methods for drug target prediction on ChEMBLElectronic supplementary information (ESI) available: Overview, Data Collection and Clustering, Methods, Results, Appendix. See DOI: 10.1039/c8sc00148k

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL† †Electronic supplementary information (ESI) available: Overview, Data Collection and Clustering, Methods, Results, Appendix. See DOI: 10.1039/c8sc00148k

The compressed feature matrix--a fast method for feature based substructure search

Optimal assignment kernels for attributed molecular graphs

A genetics-led approach defines the drug target landscape of 30 immune-related traits

Kernel Functions for Attributed Molecular Graphs - A New Similarity-Based Approach to ADME Prediction in Classification and Regression

Towards Optimal Descriptor Subset Selection with Support Vector Machines in Classification and Regression

Data and Graph Mining in Chemical Space for ADME and Activity Data Sets

Feature selection for descriptor based classificaiton models. 1. Theory and GA-SEC algorithm

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