Journal ArticleDOI
In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.
TLDR
Computer-calculated toxicity values of various amphetamines and cathinones are submitted to an unsupervised multivariate analysis, namely Principal Component Analysis (PCA), and to the supervised techniques Soft Independent Modeling of Class Analogy and Partial Least Square-Discriminant Analysis to evaluate how these two NPS groups behave.About:
This article is published in Science & Justice.The article was published on 2019-05-01. It has received 3 citations till now. The article focuses on the topics: Poison control.read more
Citations
More filters
Journal ArticleDOI
Screening of Synthetic Cathinones by Potentiometric Sensor Array and Chemometrics
TL;DR: In this article , the analytical applicability of single ion-selective membranes (ISMs) and potentiometric sensor array to distinguish and detect cathinone derivatives was demonstrated.
References
More filters
Journal ArticleDOI
Pharao: pharmacophore alignment and optimization.
TL;DR: Within the context of early drug discovery, a new pharmacophore-based tool to score and align small molecules (Pharao) is described, built on the idea to model pharmacophoric features by Gaussian 3D volumes instead of the more common point or sphere representations.
Journal ArticleDOI
Raising awareness of new psychoactive substances: chemical analysis and in vitro toxicity screening of 'legal high' packages containing synthetic cathinones.
Ana Margarida Araújo,Maria João Valente,Márcia Carvalho,Márcia Carvalho,Diana Silva,Helena Gaspar,Félix Carvalho,Maria de Lourdes Bastos,Paula Guedes de Pinho +8 more
TL;DR: A miscellany of psychoactive compounds present in ‘legal high’ products with evident hepatotoxic effects is shown, to increase the awareness on the real composition of ‘Legal High’ packages and unveil the health risks posed by NPS.
Journal ArticleDOI
MEIC Evaluation of Acute Systemic Toxicity: Part VI. The Prediction of Human Toxicity by Rodent LD50 Values and Results From 61 In Vitro Methods.
Björn Ekwall,Frank A. Barile,Argelia Castaño,Cecilia Clemedson,Richard H. Clothier,Paul J. Dierickx,Barbro Ekwall,Margherita Ferro,Geirid Fiskesjö,Lourdes Garza-Ocañas,María José Gómez-Lechón,Michael Gülden,Tony Hall,Boris Isomaa,Anne Kahru,Gustaw Kerszman,Udo Kristen,Manabu Kunimoto,Sirpa Kärenlampi,Lillemor Lewan,Anatoly S. Loukianov,Tadao Ohno,Guido Persoone,Lennart Romert,Thomas W. Sawyer,Ravi Shrivastava,Helmut Segner,Annalaura Stammati,Noriho Tanaka,Matteo Valentino,Erik Walum,Flavia Zucco +31 more
TL;DR: This article presents three important parts of the final evaluation of the Multicenter Evaluation of In Vitro Cytotoxicity (MEIC), indicating that human cell line cytotoxicities are relevant for the human acute lethal action for 43 of the 50 chemicals.
Journal ArticleDOI
Prediction Is a Balancing Act: Importance of Sampling Methods to Balance Sensitivity and Specificity of Predictive Models Based on Imbalanced Chemical Data Sets.
TL;DR: This study demonstrates the efficacy of different sampling methods for class imbalanced problem using binary chemical data sets and suggests that, irrespective of data set used, sampling methods can have major influence on reducing the gap between sensitivity and specificity of a model.
Journal ArticleDOI
The use of forensic case data in intelligence-led policing: the example of drug profiling.
Marie Morelato,Alison Beavis,Mark Tahtouh,Olivier Ribaux,Paul Kirkbride,Paul Kirkbride,Claude Roux +6 more
TL;DR: It is argued that a change of attitude towards a more intelligence-led perspective is required in forensic science in general, and in drug profiling in particular.