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.
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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
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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
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Journal ArticleDOI
To scale or not to scale: the principles of dose extrapolation
Vivek Sharma,John H. McNeill +1 more
TL;DR: An overview of the principles underlying dose scaling for size and dose adjustment for size‐independent differences within species and within species within species is provided, discussing drug dosing in paediatrics and in the elderly.
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In silico toxicology: computational methods for the prediction of chemical toxicity
Arwa Bin Raies,Vladimir B. Bajic +1 more
TL;DR: A comprehensive overview of the strengths and weaknesses of the existing modeling methods and algorithms for toxicity prediction with a particular (but not exclusive) emphasis on computational tools that can implement these methods and refer to expert systems that deploy the prediction models.
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Toxicity of amphetamines: an update
Márcia Carvalho,Helena Carmo,Vera Marisa Costa,João Paulo Capela,Helena Pontes,Fernando Remião,Félix Carvalho,Maria de Lourdes Bastos +7 more
TL;DR: The long-studied classical amphetamines—amphetamine itself, as well as methamphetamine and MDMA provide plenty of data that may be useful to predict toxicological outcome to improvident abusers and are for that reason the main focus of this review.
Journal ArticleDOI
Finding the sweet spot: the role of nature and nurture in medicinal chemistry
Michael M. Hann,György M. Keserü +1 more
TL;DR: Scientific, strategic, organizational and cultural considerations for medicinal chemistry practices are discussed, with the aim of promoting more effective use of what is already known, as well as a wider appreciation of the risks of pursuing suboptimal compounds.
Journal ArticleDOI
Mechanisms of dopamine transporter regulation in normal and disease states
TL;DR: The transport and binding properties of DAT are regulated by complex and overlapping mechanisms that provide neurons with the ability to modulate DA clearance in response to physiological demands, demonstrating their importance for normal neurotransmission, drug abuse, and disease treatments.