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
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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
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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PLS-regression: a basic tool of chemometrics
TL;DR: PLS-regression (PLSR) as mentioned in this paper is the PLS approach in its simplest, and in chemistry and technology, most used form (two-block predictive PLS) is a method for relating two data matrices, X and Y, by a linear multivariate model.
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SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
TL;DR: The new SwissADME web tool is presented that gives free access to a pool of fast yet robust predictive models for physicochemical properties, pharmacokinetics, drug-likeness and medicinal chemistry friendliness, among which in-house proficient methods such as the BOILED-Egg, iLOGP and Bioavailability Radar are presented.
Journal ArticleDOI
DrugBank 5.0: a major update to the DrugBank database for 2018
David S. Wishart,Yannick Djoumbou Feunang,An Chi Guo,Elvis J. Lo,Ana Marcu,Jason R. Grant,Tanvir Sajed,Daniel Johnson,Carin Li,Zinat Sayeeda,Nazanin Assempour,Ithayavani Iynkkaran,Yifeng Liu,Adam Maciejewski,Nicola Gale,Alex Wilson,Lucy Chin,Ryan Cummings,Diana Le,Allison Pon,Craig Knox,Michael Wilson +21 more
TL;DR: This year’s update, DrugBank 5.0, represents the most significant upgrade to the database in more than 10 years and significant improvements have been made to the quantity, quality and consistency of drug indications, drug binding data as well as drug-drug and drug-food interactions.
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DrugBank: a comprehensive resource for in silico drug discovery and exploration
David S. Wishart,Craig Knox,An Chi Guo,Savita Shrivastava,Murtaza Hassanali,Paul Stothard,Zhan Chang,Jennifer Woolsey +7 more
TL;DR: DrugBank is a unique bioinformatics/cheminformatics resource that combines detailed drug data with comprehensive drug target information and is fully searchable supporting extensive text, sequence, chemical structure and relational query searches.