A Review of In Silico Tools as Alternatives to Animal Testing: Principles, Resources and Applications

JC Madden, SJ Enoch, A Paini… - … to Laboratory Animals, 2020 - journals.sagepub.com
Across the spectrum of industrial sectors, including pharmaceuticals, chemicals, personal
care products, food additives and their associated regulatory agencies, there is a need to …

IVIVE: Facilitating the Use of In Vitro Toxicity Data in Risk Assessment and Decision Making

X Chang, YM Tan, DG Allen, S Bell, PC Brown… - Toxics, 2022 - mdpi.com
During the past few decades, the science of toxicology has been undergoing a
transformation from observational to predictive science. New approach methodologies …

[HTML][HTML] A 10-step framework for use of read-across (RAX) in next generation risk assessment (NGRA) for cosmetics safety assessment

C Alexander-White, D Bury, M Cronin, M Dent… - Regulatory Toxicology …, 2022 - Elsevier
This paper presents a 10-step read-across (RAX) framework for use in cases where a
threshold of toxicological concern (TTC) approach to cosmetics safety assessment is not …

High-throughput PBTK models for in vitro to in vivo extrapolation

M Breen, CL Ring, A Kreutz, MR Goldsmith… - Expert opinion on …, 2021 - Taylor & Francis
Introduction Toxicity data are unavailable for many thousands of chemicals in commerce
and the environment. Therefore, risk assessors need to rapidly screen these chemicals for …

Artificial intelligence and machine learning for lead-to-candidate decision-making and beyond

D McNair - Annual review of pharmacology and toxicology, 2023 - annualreviews.org
The use of artificial intelligence (AI) and machine learning (ML) in pharmaceutical research
and development has to date focused on research: target identification; docking-, fragment …

[HTML][HTML] A review of in silico toxicology approaches to support the safety assessment of cosmetics-related materials

MTD Cronin, SJ Enoch, JC Madden, JF Rathman… - Computational …, 2022 - Elsevier
In silico tools and resources are now used commonly in toxicology and to support the “Next
Generation Risk Assessment”(NGRA) of cosmetics ingredients or materials. This review …

Guide to development of compound files for PBPK modeling in the Simcyp population‐based simulator

U Ezuruike, M Zhang, A Pansari… - CPT …, 2022 - Wiley Online Library
Abstract The Simcyp Simulator is a software platform for population physiologically‐based
pharmacokinetic (PBPK) modeling and simulation. It links in vitro data to in vivo absorption …

In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR

G Pawar, JC Madden, D Ebbrell, JW Firman… - Frontiers in …, 2019 - frontiersin.org
A plethora of databases exist online that can assist in in silico chemical or drug safety
assessment. However, a systematic review and grouping of databases, based on purpose …

An insight of techniques for the assessment of permeation flux across the skin for optimization of topical and transdermal drug delivery systems

S Chaturvedi, A Garg - Journal of Drug Delivery Science and Technology, 2021 - Elsevier
The skin has been employed as a delivery route for localized as well as systemic delivery of
drugs. However, the Stratum corneum (SC) of the skin act as a main barrier for the …

A systematic review of published physiologically-based kinetic models and an assessment of their chemical space coverage

CV Thompson, JW Firman… - Alternatives to …, 2021 - journals.sagepub.com
Across multiple sectors, including food, cosmetics and pharmaceutical industries, there is a
need to predict the potential effects of xenobiotics. These effects are determined by the …