[HTML][HTML] Multiscale modelling of drug mechanism and safety

JD Zhang, L Sach-Peltason, C Kramer, K Wang… - Drug discovery today, 2020 - Elsevier
… a multiscale modelling view of drug discovery, call for a seamless flow of information in the
form of models, and … Therefore, we call for a systematic, multiscale study of drug mechanism, …

Integrating multiscale modeling with drug effects for cancer treatment

XL Li, WO Oduola, L Qian… - Cancer …, 2015 - journals.sagepub.com
… to study and describe the dynamics and mechanisms of drug actions on tumor growth and
… systematic ways of understanding the mechanisms of drug action and adverse responses in …

Multiscale modeling in the clinic: drug design and development

CE Clancy, G An, WR Cannon, Y Liu, EE May… - Annals of biomedical …, 2016 - Springer
… New approaches in multiscale modeling and simulation are now being developed to bridge
drug development and screening, predict drug mechanisms and responses, optimize drug

Multiscale modelling of drug-induced effects on cardiac electrophysiological activity

T Brennan, M Fink, B Rodriguez - European Journal of Pharmaceutical …, 2009 - Elsevier
… The mechanisms of drug interaction with the heart are very complex and the effects span
from the ion channel to the whole organ level. This makes their investigation using solely …

Systems pharmacology: network analysis to identify multiscale mechanisms of drug action

S Zhao, R Iyengar - Annual review of pharmacology and …, 2012 - annualreviews.org
… In this approach, which focuses on what we term multiscale mechanisms, black-box … with
a broad view of drug action rooted in molecular interactions between the drug and its targets in …

[HTML][HTML] Multiscale methods in drug design bridge chemical and biological complexity in the search for cures

RE Amaro, AJ Mulholland - Nature Reviews Chemistry, 2018 - nature.com
… our understanding of complex mechanisms and our ability to … driving advances in multiscale
modelling methods capable of … -rich, physics-based multiscale approaches are on the cusp …

[PDF][PDF] Multiscale allostery: basic mechanisms and versatility in diagnostics and drug design

IN Berezovsky, R Nussinov - Journal of Molecular Biology, 2022 - Elsevier
… A possibility to circumvent the drug toxicity … mechanisms studied with the help of different
experimental approaches, we move on to overview recent developments in theoretical models

Multiscale simulation approaches to modeling drug–protein binding

BR Jagger, SE Kochanek, S Haldar, RE Amaro… - Current opinion in …, 2020 - Elsevier
multiscale frameworks of various types, and selected applications to biomolecular systems
with a focus on drug–… Simulations can reveal molecular mechanisms and analyze them in a …

Predicting drug‐induced arrhythmias by multiscale modeling

F Sahli Costabal, J Yao, E Kuhl - International journal for …, 2018 - Wiley Online Library
… Quinidine was discovered more than a century ago as a drug to treat cardiac … multiscale
computational model will become a useful tool to better understand the mechanisms of drug

[HTML][HTML] Opportunities for multiscale computational modelling of serotonergic drug effects in Alzheimer's disease

A Joshi, DH Wang, S Watterson, PL McClean… - …, 2020 - Elsevier
… In particular, we suggest that multiscale and multilevel modelling approaches could potentially
provide new insights into AD mechanisms, and towards discovering novel 5-HTR based …