In silico toxicology for the pharmaceutical sciences

LG Valerio Jr - Toxicology and applied pharmacology, 2009‏ - Elsevier
The applied use of in silico technologies (aka computational toxicology, in silico toxicology,
computer-assisted tox, e-tox, i-drug discovery, predictive ADME, etc.) for predicting …

Structure alerts for carcinogenicity, and the Salmonella assay system: a novel insight through the chemical relational databases technology

R Benigni, C Bossa - Mutation Research/Reviews in Mutation Research, 2008‏ - Elsevier
In the past decades, chemical carcinogenicity has been the object of mechanistic studies
that have been translated into valuable experimental (eg, the Salmonella assays system) …

Evaluation of toxicity and mutagenicity of a synthetic effluent containing azo dye after advanced oxidation process treatment

BL Alderete, J da Silva, R Godoi, FR da Silva… - Chemosphere, 2021‏ - Elsevier
Approximately 20% industrial water pollution comes from textile dyeing process, with Azo
dyes being a major problem in this scenario and requiring new forms of efficient treatment …

CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods

L Zhang, H Ai, W Chen, Z Yin, H Hu, J Zhu, J Zhao… - Scientific reports, 2017‏ - nature.com
Carcinogenicity refers to a highly toxic end point of certain chemicals, and has become an
important issue in the drug development process. In this study, three novel ensemble …

[HTML][HTML] Mushroom-derived bioactive compounds potentially serve as the inhibitors of SARS-CoV-2 main protease: An in silico approach

P Rangsinth, C Sillapachaiyaporn, S Nilkhet… - Journal of traditional and …, 2021‏ - Elsevier
Abstract Background and aim Coronavirus Disease 2019 (COVID-19) caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has now become the world …

Nano-QSAR modeling for predicting biological activity of diverse nanomaterials

KP Singh, S Gupta - RSC Advances, 2014‏ - pubs.rsc.org
This study reports robust reliable ensemble learning (EL) approach based nano-QSAR
models for predicting the biological effects of diverse nanomaterials (NMs) using simple …

Scientific Opinion on Exploring options for providing advice about possible human health risks based on the concept of Threshold of Toxicological Concern (TTC)

EFSA Scientific Committee - EFSA journal, 2012‏ - Wiley Online Library
Synthetic and naturally occurring substances present in food and feed, together with their
possible breakdown or reaction products, represent a large number of substances, many of …

Identification and evaluation of (non-) intentionally added substances in post-consumer recyclates and their toxicological classification

C Rung, F Welle, A Gruner, A Springer, Z Steinmetz… - Recycling, 2023‏ - mdpi.com
According to the European circular economy strategy, all plastic packaging placed on the
market by 2030 has to be recyclable. However, for recycled plastics in direct contact with …

Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction

T Ferrari, D Cattaneo, G Gini… - SAR and QSAR in …, 2013‏ - Taylor & Francis
This work proposes a new structure–activity relationship (SAR) approach to mine molecular
fragments that act as structural alerts for biological activity. The entire process is designed to …

Navigating through the minefield of read-across tools: A review of in silico tools for grou**

G Patlewicz, G Helman, P Pradeep, I Shah - Computational Toxicology, 2017‏ - Elsevier
Read-across is a popular data gap filling technique used within analogue and category
approaches for regulatory purposes. In recent years there have been many efforts focused …