Machine learning models for classification tasks related to drug safety.

Molecular Diversity
Anita RáczKároly Héberger

Abstract

In this review, we outline the current trends in the field of machine learning-driven classification studies related to ADME (absorption, distribution, metabolism and excretion) and toxicity endpoints from the past six years (2015-2021). The study focuses only on classification models with large datasets (i.e. more than a thousand compounds). A comprehensive literature search and meta-analysis was carried out for nine different targets: hERG-mediated cardiotoxicity, blood-brain barrier penetration, permeability glycoprotein (P-gp) substrate/inhibitor, cytochrome P450 enzyme family, acute oral toxicity, mutagenicity, carcinogenicity, respiratory toxicity and irritation/corrosion. The comparison of the best classification models was targeted to reveal the differences between machine learning algorithms and modeling types, endpoint-specific performances, dataset sizes and the different validation protocols. Based on the evaluation of the data, we can say that tree-based algorithms are (still) dominating the field, with consensus modeling being an increasing trend in drug safety predictions. Although one can already find classification models with great performances to hERG-mediated cardiotoxicity and the isoenzymes of the cytochro...Continue Reading

References

Aug 1, 1981·Pflügers Archiv : European journal of physiology·O P HamillF J Sigworth
Jun 17, 1998·Proceedings of the National Academy of Sciences of the United States of America·M J SmythR W Johnstone
Mar 31, 2004·Cellular and Molecular Life Sciences : CMLS·P M Jones, A M George
Apr 23, 2005·Toxicology and Applied Pharmacology·Elaine M LeslieSusan P C Cole
Sep 21, 2007·Journal of Chemical Information and Modeling·Christoph RückerMarkus Meringer
Jan 25, 2008·Analytical and Bioanalytical Chemistry·R BroH A L Kiers
Jun 17, 2008·Pharmaceutical Research·Liying ZhangAlexander Tropsha
Dec 2, 2008·Medical Reference Services Quarterly·Roberta Bronson Fitzpatrick
Aug 26, 2009·Journal of Chemical Information and Modeling·Katja HansenKlaus-Robert Müller
Jan 26, 2010·The Analyst·Richard G Brereton, Gavin R Lloyd
May 5, 2010·Expert Opinion on Drug Metabolism & Toxicology·Romualdo BenigniAlessandro Giuliani
Sep 29, 2011·Nucleic Acids Research·Anna GaultonJohn P Overington
Sep 20, 2012·Physiological Reviews·Jamie I VandenbergAdam P Hill
Dec 25, 2012·Mutation Research·P A EscobarB Mahadevan
Nov 19, 2013·Respiratory Investigation·Keishi KuboUNKNOWN Japanese Respiratory Society Committee for formulation of Consensus statement for the diagnosis and treatment of drug-induce
Jan 7, 2015·Cold Spring Harbor Perspectives in Biology·Richard Daneman, Alexandre Prat
Jun 26, 2015·Journal of Chemical Information and Modeling·Bo-Han SuYufeng J Tseng
Oct 20, 2015·Journal of Chemical Information and Modeling·Roberto TodeschiniViviana Consonni
Jan 28, 2016·Expert Opinion on Drug Discovery·Angélica Nakagawa LimaKathia Maria Honorio
Jun 15, 2016·International Journal of Molecular Sciences·Serena NembriRoberto Todeschini
Aug 5, 2016·Molecular Informatics·Rodolpho C BragaCarolina H Andrade
Oct 30, 2016·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Hui ZhangCheng Peng
Oct 27, 2016·Expert Opinion on Drug Discovery·Mohammad A KaisarLuca Cucullo
Dec 22, 2016·Molecular Informatics·Hongmao SunYuhong Wang
Jan 7, 2017·SAR and QSAR in Environmental Research·V PrachayasittikulC Nantasenamat
Feb 25, 2017·Toxicology in Vitro : an International Journal Published in Association with BIBRA·Hui ZhangJi Zhang
Mar 23, 2017·Current Drug Metabolism·Watshara ShoombuatongChanin Nantasenamat
Jan 26, 2018·Drug Discovery Today·Hongming ChenThomas Blaschke
May 9, 2018·Journal of Chemical Information and Modeling·Siyang TianDavid S Wishart
May 19, 2018·Journal of Chemical Information and Modeling·Vishal B SiramshettyRobert Preissner

❮ Previous
Next ❯

Citations

Sep 24, 2021·Expert Opinion on Drug Discovery·Kit-Kay MakMallikarjuna Rao Pichika
Nov 2, 2021·Journal of Chemical Information and Modeling·Timothy B DunnRamón Alain Miranda-Quintana

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cardiotoxicity

Cardiotoxicity refers to the muscle damage or dysfunction of heart electrophysiology caused by drug intake or due to disease complications. It is a well-known side effect of several cytotoxic drugs, especially of the anthracyclines and can lead to long term morbidity. Here is the latest research.

Blood Brain Barrier Chips

The blood brain barrier (BBB) is comprised of endothelial cells that regulate the influx and outflux of plasma concentrations. Lab-on-a-chip devices allow scientists to model diseases and mechanisms such as the passage of therapeutic antibodies across the BBB. Discover the latest research on BBB chips here.

Blood Brain Barrier

The blood brain barrier is a border that separates blood from cerebrospinal fluid. Discover the latest search on this highly selective semipermeable membrane here.