A Transversal Approach Combining In Silico, In Vitro and In Vivo Models to Describe the Metabolism of the Receptor Interacting Protein 1 Kinase Inhibitor Sibiriline

Molecular Network-Based Identification of Tramadol Metabolites in a Fatal Tramadol Poisoning

(2022) Romain Magny et al.   Metabolites

Metabolite elucidation of 2‐fluoro‐deschloroketamine (2F‐DCK) using molecular networking across three complementary in vitro and in vivo models

(2021) Thomas Gicquel et al.   Drug Testing and Analysis

A species specific metabolism leading to male rat reprotoxicity of Cyclamen aldehyde: in vivo and in vitro evaluation

(2021) Andreas Natsch et al.   FOOD AND CHEMICAL TOXICOLOGY

In vivo and in vitro α-amanitin metabolism studies using molecular networking

(2021) Brendan Le Daré et al.   TOXICOLOGY LETTERS

Molecular Networking for Drug Toxicities Studies: The Case of Hydroxychloroquine in COVID-19 Patients

(2021) Pierre-Jean Ferron et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

In silico prediction, LC-HRMS/MS analysis, and targeted/untargeted data-mining workflow for the profiling of phenylfentanyl in vitro metabolites

(2021) Annagiulia Di Trana et al.   TALANTA

Inhibitors Targeting RIPK1/RIPK3: Old and New Drugs

(2020) Sofie Martens et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Comparative molecular networking analysis of a Rauwolfia plant powder and biological matrices in a fatal ingestion case

(2020) Sophie Allard et al.   Forensic Toxicology

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

(2020) Christina de Bruyn Kops et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Non-oxidative ethanol metabolism in human hepatic cells in vitro: Involvement of uridine diphospho-glucuronosyltransferase 1A9 in ethylglucuronide production

(2020) Chloé Hugbart et al.   TOXICOLOGY IN VITRO

Drug Administration Routes Impact the Metabolism of a Synthetic Cannabinoid in the Zebrafish Larvae Model

(2020) Yu Mi Park et al.   MOLECULES

Pharmacokinetics of ginsenosides following repeated oral administration of red ginseng extract significantly differ between species of experimental animals

(2020) Ji-Hyeon Jeon et al.   ARCHIVES OF PHARMACAL RESEARCH

New insights into quetiapine metabolism using molecular networking

(2020) Brendan Le Daré et al.   Scientific Reports

BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

(2019) Yannick Djoumbou-Feunang et al.   Journal of Cheminformatics

Death by inflammation: drug makers chase the master controller

(2019) Cormac Sheridan   NATURE BIOTECHNOLOGY

Long-acting injectable antipsychotics (LAIs) for maintenance treatment of bipolar and schizoaffective disorders: A systematic review

(2019) Isabella Pacchiarotti et al.   EUROPEAN NEUROPSYCHOPHARMACOLOGY

In silico approaches and tools for the prediction of drug metabolism and fate: A review

(2019) Sayada Reemsha Kazmi et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Pharmacokinetics and Clinical Implications of Semaglutide: A New Glucagon-Like Peptide (GLP)-1 Receptor Agonist

(2018) Sylvie Hall et al.   CLINICAL PHARMACOKINETICS

In vitro Characterization of NPS Metabolites Produced by Human Liver Microsomes and the HepaRG Cell Line Using Liquid Chromatographyhigh Resolution Mass Spectrometry (LC-HRMS) Analysis: Application to Furanyl Fentanyl

(2018) Camille Richeval et al.   CURRENT PHARMACEUTICAL BIOTECHNOLOGY

Strategy for Extending Half-life in Drug Design and Its Significance

(2018) Hakan Gunaydin et al.   ACS Medicinal Chemistry Letters

Production of chlorzoxazone glucuronides via cytochrome P4502E1 dependent and independent pathways in human hepatocytes

(2018) Nicolas Quesnot et al.   ARCHIVES OF TOXICOLOGY

Computational methods and tools to predict cytochrome P450 metabolism for drug discovery

(2018) Jonathan D. Tyzack et al.   Chemical Biology & Drug Design

Application of a molecular networking approach for clinical and forensic toxicology exemplified in three cases involving 3-MeO-PCP, doxylamine, and chlormequat

(2018) Sophie Allard et al.   Drug Testing and Analysis

Sibiriline, a new small chemical inhibitor of receptor-interacting protein kinase 1, prevents immune-dependent hepatitis

(2017) Fabienne Le Cann et al.   FEBS Journal

Adequate plasma drug concentrations suggest that amoxicillin can be administered by continuous infusion using elastomeric pumps

(2017) Lyne Arensdorff et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases

(2017) Philip A. Harris et al.   JOURNAL OF MEDICINAL CHEMISTRY

Diphenidine, a new psychoactive substance: metabolic fate elucidated with rat urine and human liver preparations and detectability in urine using GC-MS, LC-MSn, and LC-HR-MSn

(2016) Carina S. D. Wink et al.   Drug Testing and Analysis

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking

(2016) Mingxun Wang et al.   NATURE BIOTECHNOLOGY

Predicting drug metabolism: experiment and/or computation?

(2015) Johannes Kirchmair et al.   NATURE REVIEWS DRUG DISCOVERY

Machine Learning Techniques and Drug Design

(2012) J.C. Gertrudes et al.   CURRENT MEDICINAL CHEMISTRY

MZmine 2: Modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data

(2010) Tomáš Pluskal et al.   BMC BIOINFORMATICS

ProteoWizard: open source software for rapid proteomics tools development

(2008) Darren Kessner et al.   BIOINFORMATICS

Recent Advances in QSAR and Their Applications in Predicting the Activities of Chemical Molecules, Peptides and Proteins for Drug Design

(2008) Qi-Shi Du et al.   CURRENT PROTEIN & PEPTIDE SCIENCE