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Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT

Journal of cheminformatics, 2020-04, Vol.12 (1), p.27-27, Article 27

2020

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Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

Journal of chemical information and modeling, 2010-07, Vol.50 (7), p.1189-1204

2010

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QSAR without borders

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

2020

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RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality

Bioinformatics (Oxford, England), 2017-12, Vol.33 (23), p.3816-3818

2017

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Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

Chemistry of materials, 2015-02, Vol.27 (3), p.735-743

2015

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Quantitative Nanostructure−Activity Relationship Modeling

ACS nano, 2010-10, Vol.4 (10), p.5703-5712

2010

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CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Environmental health perspectives, 2016-07, Vol.124 (7), p.1023-1033

2016

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Comprehensive characterization of the Published Kinase Inhibitor Set

Nature biotechnology, 2016-01, Vol.34 (1), p.95-103

2016

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Ion mobility spectrometry and the omics: Distinguishing isomers, molecular classes and contaminant ions in complex samples

TrAC, Trends in analytical chemistry (Regular ed.), 2019-07, Vol.116, p.292-299

2019

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Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

Molecular informatics, 2015-10, Vol.34 (10), p.698-701

2015

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Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches

Chemical research in toxicology, 2011-08, Vol.24 (8), p.1251-1262

2011

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Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

Journal of Chemical Information and Modeling, 2008-09, Vol.48 (9), p.1733-1746

2008

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Alarms about structural alerts

Green chemistry : an international journal and green chemistry resource : GC, 2016-01, Vol.18 (16), p.4348-4360

2016

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SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1560-1569

2021

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Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles

Combinatorial chemistry & high throughput screening, 2011-03, Vol.14 (3), p.217-225

2011

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Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories

Journal of chemical information and modeling, 2017-06, Vol.57 (6), p.1286-1299

2017

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Tuning HERG out: antitarget QSAR models for drug development

Current topics in medicinal chemistry, 2014-01, Vol.14 (11), p.1399-1415

2014

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Target-Specific Native/Decoy Pose Classifier Improves the Accuracy of Ligand Ranking in the CSAR 2013 Benchmark

Journal of chemical information and modeling, 2015-01, Vol.55 (1), p.63-71

2015

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Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Toxicology and applied pharmacology, 2015-04, Vol.284 (2), p.273-280

2015

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Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Journal of chemical information and modeling, 2010-12, Vol.50 (12), p.2094-2111

2010

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Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

Journal of cheminformatics, 2018-11, Vol.10 (1), p.53-20, Article 53

2018

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In vitro and in vivo Evaluation of in silico Predicted Pneumococcal UDPG:PP Inhibitors

Frontiers in microbiology, 2020-07, Vol.11, p.1596-1596

2020

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Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

Journal of chemical information and modeling, 2016-07, Vol.56 (7), p.1243-1252

2016

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Adverse drug reactions triggered by the common HLA-B57:01 variant: virtual screening of DrugBank using 3D molecular docking

Journal of cheminformatics, 2018-01, Vol.10 (1), p.3-3, Article 3

2018

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In silico Predicted Glucose‐1‐phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence

Molecular informatics, 2018-07, Vol.37 (6-7), p.e1800004-n/a

2018

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Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

QSAR without borders

RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

Quantitative Nanostructure−Activity Relationship Modeling

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

Comprehensive characterization of the Published Kinase Inhibitor Set

Ion mobility spectrometry and the omics: Distinguishing isomers, molecular classes and contaminant ions in complex samples

Pred-hERG: A Novel web-Accessible Computational Tool for Predicting Cardiac Toxicity

Predicting Drug-Induced Hepatotoxicity Using QSAR and Toxicogenomics Approaches

Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection

Alarms about structural alerts

SMILES Pair Encoding: A Data-Driven Substructure Tokenization Algorithm for Deep Learning

Exploring quantitative nanostructure-activity relationships (QNAR) modeling as a tool for predicting biological effects of manufactured nanoparticles

Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories

Tuning HERG out: antitarget QSAR models for drug development

Target-Specific Native/Decoy Pose Classifier Improves the Accuracy of Ligand Ranking in the CSAR 2013 Benchmark

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Cheminformatics-based enumeration and analysis of large libraries of macrolide scaffolds

In vitro and in vivo Evaluation of in silico Predicted Pneumococcal UDPG:PP Inhibitors

Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation

Adverse drug reactions triggered by the common HLA-B57:01 variant: virtual screening of DrugBank using 3D molecular docking

In silico Predicted Glucose‐1‐phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence

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