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Predicting drug metabolism: experiment and/or computation?

Nature reviews. Drug discovery, 2015-06, Vol.14 (6), p.387-404

2015

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Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

Journal of computer-aided molecular design, 2020-07, Vol.34 (7), p.717-730

2020

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Microbiome-host systems interactions: protective effects of propionate upon the blood-brain barrier

Microbiome, 2018-03, Vol.6 (1), p.55-55, Article 55

2018

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Elabela/Toddler Is an Endogenous Agonist of the Apelin APJ Receptor in the Adult Cardiovascular System, and Exogenous Administration of the Peptide Compensates for the Downregulation of Its Expression in Pulmonary Arterial Hypertension

Circulation (New York, N.Y.), 2017-03, Vol.135 (12), p.1160-1173

2017

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Design, Characterization, and First-In-Human Study of the Vascular Actions of a Novel Biased Apelin Receptor Agonist

Hypertension (Dallas, Tex. 1979), 2015-04, Vol.65 (4), p.834-840

2015

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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Journal of chemical information and modeling, 2012-03, Vol.52 (3), p.617-648

2012

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Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?

Journal of Chemical Information and Modeling, 2008-07, Vol.48 (7), p.1289-1303

2008

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In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window

Journal of chemical information and modeling, 2013-08, Vol.53 (8), p.1957-1966

2013

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The challenges involved in modeling toxicity data in silico: a review

Current pharmaceutical design, 2012-03, Vol.18 (9), p.1266-1291

2012

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Pharmacological targeting of apelin impairs glioblastoma growth

Brain (London, England : 1878), 2017-11, Vol.140 (11), p.2939-2954

2017

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Regulation of blood-brain barrier integrity by microbiome-associated methylamines and cognition by trimethylamine N-oxide

Microbiome, 2021-11, Vol.9 (1), p.235-21, Article 235

2021

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Chemical Name to Structure: OPSIN, an Open Source Solution

Journal of chemical information and modeling, 2011-03, Vol.51 (3), p.739-753

2011

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From in silico target prediction to multi-target drug design: Current databases, methods and applications

Journal of proteomics, 2011-11, Vol.74 (12), p.2554-2574

2011

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Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

BMC bioinformatics, 2010-07, Vol.11 (1), p.362-362, Article 362

2010

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G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic

Scientific reports, 2021-04, Vol.11 (1), p.8766-13, Article 8766

2021

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Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance

Journal of Chemical Information and Computer Sciences, 2004-09, Vol.44 (5), p.1708-1718

2004

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P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set

Journal of chemical information and modeling, 2011-06, Vol.51 (6), p.1447-1456

2011

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The biased apelin receptor agonist, MM07, reverses Sugen/hypoxia-induced pulmonary arterial hypertension as effectively as the endothelin antagonist macitentan

Frontiers in pharmacology, 2024-04, Vol.15, p.1369489-1369489

2024

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Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism

Current pharmaceutical design, 2013-02, Vol.19 (4), p.532-577

2013

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Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis

Journal of chemical information and modeling, 2013-06, Vol.53 (6), p.1294-1305

2013

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The G Protein Biased Small Molecule Apelin Agonist CMF-019 is Disease Modifying in Endothelial Cell Apoptosis In Vitro and Induces Vasodilatation Without Desensitisation In Vivo

Frontiers in pharmacology, 2021-01, Vol.11, p.588669-588669

2021

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Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling

Journal of cheminformatics, 2015-06, Vol.7 (1), p.31-12, Article 31

2015

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Predicting the mechanism of phospholipidosis

Journal of cheminformatics, 2012-01, Vol.4 (1), p.2-2, Article 2

2012

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Reaction Site Mapping of Xenobiotic Biotransformations

Journal of chemical information and modeling, 2007-03, Vol.47 (2), p.583-590

2007

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Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

Molecular pharmaceutics, 2008-03, Vol.5 (2), p.266-279

2008

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Predicting drug metabolism: experiment and/or computation?

Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

Microbiome-host systems interactions: protective effects of propionate upon the blood-brain barrier

Elabela/Toddler Is an Endogenous Agonist of the Apelin APJ Receptor in the Adult Cardiovascular System, and Exogenous Administration of the Peptide Compensates for the Downregulation of Its Expression in Pulmonary Arterial Hypertension

Design, Characterization, and First-In-Human Study of the Vascular Actions of a Novel Biased Apelin Receptor Agonist

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?

In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window

The challenges involved in modeling toxicity data in silico: a review

Pharmacological targeting of apelin impairs glioblastoma growth

Regulation of blood-brain barrier integrity by microbiome-associated methylamines and cognition by trimethylamine N-oxide

Chemical Name to Structure: OPSIN, an Open Source Solution

From in silico target prediction to multi-target drug design: Current databases, methods and applications

Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse

G392E neuroserpin causing the dementia FENIB is secreted from cells but is not synaptotoxic

Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance

P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set

The biased apelin receptor agonist, MM07, reverses Sugen/hypoxia-induced pulmonary arterial hypertension as effectively as the endothelin antagonist macitentan

Anti-cancer drug development: computational strategies to identify and target proteins involved in cancer metabolism

Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis

The G Protein Biased Small Molecule Apelin Agonist CMF-019 is Disease Modifying in Endothelial Cell Apoptosis In Vitro and Induces Vasodilatation Without Desensitisation In Vivo

Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling

Predicting the mechanism of phospholipidosis

Reaction Site Mapping of Xenobiotic Biotransformations

Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

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