In silico ADME-Tox modeling: progress and prospects

S Alqahtani - Expert opinion on drug metabolism & toxicology, 2017 - Taylor & Francis
Introduction: Although significant progress has been made in high-throughput screening of
absorption, distribution, metabolism and excretion, and toxicity (ADME-Tox) properties in …

The trends and future prospective of in silico models from the viewpoint of ADME evaluation in drug discovery

H Komura, R Watanabe, K Mizuguchi - Pharmaceutics, 2023 - mdpi.com
Drug discovery and development are aimed at identifying new chemical molecular entities
(NCEs) with desirable pharmacokinetic profiles for high therapeutic efficacy. The plasma …

Cytotoxicity of seven bisphenol analogues compared to bisphenol A and relationships with membrane affinity data

G Russo, A Capuozzo, F Barbato, C Irace… - Chemosphere, 2018 - Elsevier
Bisphenol A (BPA) is a chemical used in numerous industrial applications. Due to its well
ascertained toxicity as endocrine disruptor, industries have started to replace it with other …

Predicting volume of distribution with decision tree-based regression methods using predicted tissue: plasma partition coefficients

AA Freitas, K Limbu, T Ghafourian - Journal of Cheminformatics, 2015 - Springer
Background Volume of distribution is an important pharmacokinetic property that indicates
the extent of a drug's distribution in the body tissues. This paper addresses the problem of …

Potential antitumoral 3, 4-dihydropyrimidin-2-(1 H)-ones: Synthesis, in vitro biological evaluation and QSAR studies

M Matias, G Campos, AO Santos, A Falcão… - RSC …, 2016 - pubs.rsc.org
The search for novel anticancer agents with higher selectivity and lower toxicity remains a
priority. This work aimed to design more potent and selective anticancer molecules among …

[HTML][HTML] Synthesis, in vitro evaluation and QSAR modelling of potential antitumoral 3, 4-dihydropyrimidin-2-(1H)-thiones

M Matias, G Campos, AO Santos, A Falcão… - Arabian Journal of …, 2019 - Elsevier
Abstract A series of 3, 4-dihydropyrimidin-2-(1H)-thiones (1–22) was synthesized through
the Biginelli reaction in order to find novel anticancer drug candidates based on the structure …

Into the toxicity potential of an array of parabens by biomimetic liquid chromatography, cell viability assessments and in silico predictions

I Neri, J MacCallum, R Di Lorenzo, G Russo… - Science of The Total …, 2024 - Elsevier
Abstract Five parabens (PBs) ie, Methylparaben (MP), Ethylparaben (EP), Isopropylparaben
(iPrP), Isobutylparaben (iBuP), Benzylparaben (BzP), and their parent compound ie, para …

Modeling of adipose/blood partition coefficient for environmental chemicals

KC Papadaki, SP Karakitsios, DA Sarigiannis - Food and Chemical …, 2017 - Elsevier
Abstract A Quantitative Structure Activity Relationship (QSAR) model was developed in
order to predict the adipose/blood partition coefficient of environmental chemical …

[Retracted] Research on Colour Matching in Art Design Based on Neural Network Mathematics Models

X Zhang - Mathematical Problems in Engineering, 2022 - Wiley Online Library
Colour, an art term, is an important formal element that can influence our changing feelings,
and colour matching has a very important place in art. Colour is an important artistic …

Scrutinizing the interactions between bisphenol analogues and plasma proteins: insights from biomimetic liquid chromatography, molecular docking simulations and …

L Grumetto, F Barbato, G Russo - Environmental Toxicology and …, 2019 - Elsevier
The interactions between human serum albumin (HSA) and α 1-acid glycoprotein (AGP), the
main plasma proteins binding drugs/xenobiotics, and some endocrine disrupting chemicals …