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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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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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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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Exercise and Executive Function during Follicular and Luteal Menstrual Cycle Phases

Medicine and science in sports and exercise, 2020-04, Vol.52 (4), p.919-927

2020

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

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

2012

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Molecular similarity: a key technique in molecular informatics

Organic & biomolecular chemistry, 2004-11, Vol.2 (22), p.3204

2004

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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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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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Threshold switching and electrical self-oscillation in niobium oxide films

Journal of applied physics, 2016-09, Vol.120 (12)

2016

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Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer

Chemical science (Cambridge), 2017-05, Vol.8 (5), p.3500-3511

2017

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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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Metabolic Fingerprinting Links Oncogenic PIK3CA with Enhanced Arachidonic Acid-Derived Eicosanoids

Cell, 2020-06, Vol.181 (7), p.1596-1611.e27

2020

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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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Colocalization Features for Classification of Tumors Using Desorption Electrospray Ionization Mass Spectrometry Imaging

Analytical chemistry (Washington), 2019-05, Vol.91 (10), p.6530-6540

2019

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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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International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand

Pharmacological reviews, 2019-10, Vol.71 (4), p.467-502

2019

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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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A Bone Morphogenetic Protein (BMP)-derived Peptide Based on the Type I Receptor-binding Site Modifies Cell-type Dependent BMP Signalling

Scientific reports, 2019-12, Vol.9 (1), p.13446-13446

2019

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SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data

Bioinformatics, 2019-01, Vol.35 (1), p.178-180

2019

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Multiple-testing correction in metabolome-wide association studies

BMC bioinformatics, 2021-02, Vol.22 (1), p.67-67, Article 67

2021

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A Bone Morphogenetic Protein (BMP)-derived Peptide Based on the Type I Receptor-binding Site Modifies Cell-type Dependent BMP Signalling

Scientific reports, 2019-09, Vol.9 (1), p.13446-9, Article 13446

2019

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Threshold current reduction for the metal-insulator transition in NbO2−x-selector devices: the effect of ReRAM integration

Journal of physics. D, Applied physics, 2015-03, Vol.48 (19)

2015

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Predicting drug metabolism: experiment and/or computation?

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

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

Exercise and Executive Function during Follicular and Luteal Menstrual Cycle Phases

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

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

Molecular similarity: a key technique in molecular informatics

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

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

Threshold switching and electrical self-oscillation in niobium oxide films

Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer

Pharmacological targeting of apelin impairs glioblastoma growth

Metabolic Fingerprinting Links Oncogenic PIK3CA with Enhanced Arachidonic Acid-Derived Eicosanoids

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

Colocalization Features for Classification of Tumors Using Desorption Electrospray Ionization Mass Spectrometry Imaging

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

International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand

Chemical Name to Structure: OPSIN, an Open Source Solution

A Bone Morphogenetic Protein (BMP)-derived Peptide Based on the Type I Receptor-binding Site Modifies Cell-type Dependent BMP Signalling

SPUTNIK: an R package for filtering of spatially related peaks in mass spectrometry imaging data

Multiple-testing correction in metabolome-wide association studies

A Bone Morphogenetic Protein (BMP)-derived Peptide Based on the Type I Receptor-binding Site Modifies Cell-type Dependent BMP Signalling

Threshold current reduction for the metal-insulator transition in NbO2−x-selector devices: the effect of ReRAM integration

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