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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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Monitoring the Progression of Structure–Activity Relationship Information during Lead Optimization

Journal of medicinal chemistry, 2016-05, Vol.59 (9), p.4235-4244

2016

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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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A screen of pharmacologically active compounds to identify modulators of the Adgrg6/Gpr126 signalling pathway in zebrafish embryos

Basic & clinical pharmacology & toxicology, 2023-10, Vol.133 (4), p.364-377

2023

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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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Matched molecular pairs derived by retrosynthetic fragmentation

MedChemComm, 2014-01, Vol.5 (1), p.64-67

2014

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Predicting bioactive conformations and binding modes of macrocycles

Journal of computer-aided molecular design, 2016-10, Vol.30 (10), p.841-849

2016

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Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks

Future medicinal chemistry, 2016-09, Vol.8 (14), p.1769-1778

2016

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Design of a Three-Dimensional Multitarget Activity Landscape

Journal of chemical information and modeling, 2012-11, Vol.52 (11), p.2876-2883

2012

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Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

Journal of chemical information and modeling, 2016-09, Vol.56 (9), p.1631-1640

2016

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Visualization of multi-property landscapes for compound selection and optimization

Journal of computer-aided molecular design, 2015-08, Vol.29 (8), p.695-705

2015

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Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression

Journal of chemical information and modeling, 2014-10, Vol.54 (10), p.2654-2663

2014

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Design of chemical space networks incorporating compound distance relationships [version 1; peer review: 2 approved]

F1000 research, 2016, Vol.5, p.2634

2016

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Target-based analysis of ionization states of bioactive compounds

MedChemComm, 2015-01, Vol.6 (6), p.13-135

2015

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Follow up: Advancing the activity cliff concept, part II

F1000 research, 2014-03, Vol.3

2014

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Systematic Identification of Matching Molecular Series and Mapping of Screening Hits

Molecular informatics, 2014-04, Vol.33 (4), p.257-263

2014

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Matched molecular pair-based data sets for computer-aided medicinal chemistry

F1000 research, 2014-01, Vol.3, p.36-36

2014

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Compound Optimization through Data Set-Dependent Chemical Transformations

Journal of chemical information and modeling, 2013-06, Vol.53 (6), p.1263-1271

2013

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Integrating FATE/critical data studies into data science curricula: where are we going and how do we get there?

Proceedings of the 2020 Conference on Fairness, Accountability, and Transparency, 2020, p.425-435

2020

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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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Design of chemical space networks incorporating compound distance relationships [version 2; peer review: 2 approved]

F1000 research, 2016, Vol.5, p.2634

2016

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Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors

Bioorganic chemistry, 2015-08, Vol.61, p.51-57

2015

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Matched molecular pair-based data sets for computer-aided medicinal chemistry

F1000 research, 2014, Vol.3, p.36

2014

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

Chemical science (Cambridge), 2021-02, Vol.12 (10), p.3768-3785

2021

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Effect of missing data on multitask prediction methods

Monitoring the Progression of Structure–Activity Relationship Information during Lead Optimization

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

A screen of pharmacologically active compounds to identify modulators of the Adgrg6/Gpr126 signalling pathway in zebrafish embryos

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

Matched molecular pairs derived by retrosynthetic fragmentation

Predicting bioactive conformations and binding modes of macrocycles

Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks

Design of a Three-Dimensional Multitarget Activity Landscape

Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression

Visualization of multi-property landscapes for compound selection and optimization

Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression

Design of chemical space networks incorporating compound distance relationships [version 1; peer review: 2 approved]

Target-based analysis of ionization states of bioactive compounds

Follow up: Advancing the activity cliff concept, part II

Systematic Identification of Matching Molecular Series and Mapping of Screening Hits

Matched molecular pair-based data sets for computer-aided medicinal chemistry

Compound Optimization through Data Set-Dependent Chemical Transformations

Integrating FATE/critical data studies into data science curricula: where are we going and how do we get there?

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

Identification of a series of hair-cell MET channel blockers that protect against aminoglycoside-induced ototoxicity

Design of chemical space networks incorporating compound distance relationships [version 2; peer review: 2 approved]

Synthesis, biological evaluation and molecular docking of N-phenyl thiosemicarbazones as urease inhibitors

Matched molecular pair-based data sets for computer-aided medicinal chemistry

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

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