3F-α-pyrrolydinovalerophenone (3F-α-PVP) in vitro human metabolism: Multiple in silico predictions to assist in LC-HRMS/MS analysis and targeted/untargeted data mining

Using computer tools for the evaluation of biodegradability, toxicity, and activity on the AT1 receptor of degradation products identified in the removal of valsartan by using photo-electro-Fenton process

(2021) Paula Andrea Espinosa-Barrera et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Metabolic Profile of Four Selected Cathinones in Microsome Incubations: Identification of Phase I and II Metabolites by Liquid Chromatography High Resolution Mass Spectrometry

(2021) Beatriz T. Lopes et al.   Frontiers in Chemistry

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

Toxicometabolomics of the new psychoactive substances α-PBP and α-PEP studied in HepaRG cell incubates by means of untargeted metabolomics revealed unexpected amino acid adducts

(2020) Sascha K. Manier et al.   ARCHIVES OF 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

Combining In Silico Tools with Multicriteria Analysis for Alternatives Assessment of Hazardous Chemicals: Accounting for the Transformation Products of decaBDE and Its Alternatives

(2020) Ziye Zheng et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

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

New Synthetic Cannabinoids Metabolism and Strategies to Best Identify Optimal Marker Metabolites

(2019) Xingxing Diao et al.   Frontiers in Chemistry

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

Biomedical analysis of New Psychoactive Substances (NPS) of natural origin

(2019) Alfredo Fabrizio Lo Faro et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Different in vitro and in vivo tools for elucidating the human metabolism of alpha-cathinone-derived drugs of abuse

(2018) Sascha K. Manier et al.   Drug Testing and Analysis

α-Pyrrolidinophenones: a new wave of designer cathinones

(2017) Jolanta B. Zawilska et al.   Forensic Toxicology

First metabolic profile of PV8, a novel synthetic cathinone, in human hepatocytes and urine by high-resolution mass spectrometry

(2016) Madeleine J. Swortwood et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

In vitro, in vivo and in silico metabolic profiling of α-pyrrolidinopentiothiophenone, a novel thiophene stimulant

(2016) Madeleine J Swortwood et al.   Bioanalysis

In vitro Phase I and Phase II metabolism of α-pyrrolidinovalerophenone (α-PVP), methylenedioxypyrovalerone (MDPV) and methedrone by human liver microsomes and human liver cytosol

(2015) Noelia Negreira et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

4-Methoxy-α-PVP: in silico prediction, metabolic stability, and metabolite identification by human hepatocyte incubation and high-resolution mass spectrometry

(2015) Kayla N. Ellefsen et al.   Forensic Toxicology

Predicting drug metabolism: experiment and/or computation?

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

Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software

(2012) Megan L Peach et al.   Future Medicinal Chemistry

The University of Minnesota Biocatalysis/Biodegradation Database: improving public access

(2009) Junfeng Gao et al.   NUCLEIC ACIDS RESEARCH