Literature DB >> 31000801

Opportunities and challenges using artificial intelligence in ADME/Tox.

Barun Bhhatarai1, W Patrick Walters2, Cornelis E C A Hop3, Guido Lanza4, Sean Ekins5.   

Abstract

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Year:  2019        PMID： 31000801      PMCID： PMC6594826          DOI： 10.1038/s41563-019-0332-5

Source DB:  PubMed          Journal:  Nat Mater        ISSN： 1476-1122            Impact factor:   43.841


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  25 in total

1.  Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties.

Authors:  Rishi R Gupta; Eric M Gifford; Ted Liston; Chris L Waller; Moses Hohman; Barry A Bunin; Sean Ekins
Journal:  Drug Metab Dispos       Date:  2010-08-06       Impact factor: 3.922

2.  Using random forest to model the domain applicability of another random forest model.

Authors:  Robert P Sheridan
Journal:  J Chem Inf Model       Date:  2013-11-05       Impact factor: 4.956

3.  Integrated in silico-in vitro strategy for addressing cytochrome P450 3A4 time-dependent inhibition.

Authors:  Michael Zientek; Chad Stoner; Robyn Ayscue; Jacquelyn Klug-McLeod; Ying Jiang; Michael West; Claire Collins; Sean Ekins
Journal:  Chem Res Toxicol       Date:  2010-03-15       Impact factor: 3.739

4.  Deep neural nets as a method for quantitative structure-activity relationships.

Authors:  Junshui Ma; Robert P Sheridan; Andy Liaw; George E Dahl; Vladimir Svetnik
Journal:  J Chem Inf Model       Date:  2015-02-17       Impact factor: 4.956

5.  Time dependent analysis of assay comparability: a novel approach to understand intra- and inter-site variability over time.

Authors:  Susanne Winiwarter; Brian Middleton; Barry Jones; Paul Courtney; Bo Lindmark; Ken M Page; Alan Clark; Claire Landqvist
Journal:  J Comput Aided Mol Des       Date:  2015-02-20       Impact factor: 3.686

6.  Geometric Deep Learning Autonomously Learns Chemical Features That Outperform Those Engineered by Domain Experts.

Authors:  Patrick Hop; Brandon Allgood; Jessen Yu
Journal:  Mol Pharm       Date:  2018-07-07       Impact factor: 4.939

7.  The role of pharmacokinetic studies in drug discovery: where are we now, how did we get here and where are we going?

Authors:  Peter Jh Webborn
Journal:  Future Med Chem       Date:  2014-07       Impact factor: 3.808

8.  Demystifying Multitask Deep Neural Networks for Quantitative Structure-Activity Relationships.

Authors:  Yuting Xu; Junshui Ma; Andy Liaw; Robert P Sheridan; Vladimir Svetnik
Journal:  J Chem Inf Model       Date:  2017-10-02       Impact factor: 4.956

9.  Validation of Early Human Dose Prediction: A Key Metric for Compound Progression in Drug Discovery.

Authors:  Ken M Page
Journal:  Mol Pharm       Date:  2016-01-07       Impact factor: 4.939

10.  Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

Authors:  Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V Prokopenko; Vsevolod Y Tanchuk; Roberto Todeschini; Alexandre Varnek; Gilles Marcou; Peter Ertl; Vladimir Potemkin; Maria Grishina; Johann Gasteiger; Christof Schwab; Igor I Baskin; Vladimir A Palyulin; Eugene V Radchenko; William J Welsh; Vladyslav Kholodovych; Dmitriy Chekmarev; Artem Cherkasov; Joao Aires-de-Sousa; Qing-You Zhang; Andreas Bender; Florian Nigsch; Luc Patiny; Antony Williams; Valery Tkachenko; Igor V Tetko
Journal:  J Comput Aided Mol Des       Date:  2011-06-10       Impact factor: 3.686
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  17 in total

Review 1.  Disruption of small molecule transporter systems by Transporter-Interfering Chemicals (TICs).

Authors:  Sascha C T Nicklisch; Amro Hamdoun
Journal:  FEBS Lett       Date:  2020-12-09       Impact factor: 4.124

2.  Comparative analysis of molecular fingerprints in prediction of drug combination effects.

Authors:  B Zagidullin; Z Wang; Y Guan; E Pitkänen; J Tang
Journal:  Brief Bioinform       Date:  2021-11-05       Impact factor: 11.622

3.  Scoring Functions for Protein-Ligand Binding Affinity Prediction using Structure-Based Deep Learning: A Review.

Authors:  Rocco Meli; Garrett M Morris; Philip C Biggin
Journal:  Front Bioinform       Date:  2022-06-17

4.  Predicting Nanoparticle Delivery to Tumors Using Machine Learning and Artificial Intelligence Approaches.

Authors:  Zhoumeng Lin; Wei-Chun Chou; Yi-Hsien Cheng; Chunla He; Nancy A Monteiro-Riviere; Jim E Riviere
Journal:  Int J Nanomedicine       Date:  2022-03-24

Review 5.  Use of machine learning in geriatric clinical care for chronic diseases: a systematic literature review.

Authors:  Avishek Choudhury; Emily Renjilian; Onur Asan
Journal:  JAMIA Open       Date:  2020-10-08

6.  Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents.

Authors:  Kushagra Kashyap; Mohammad Imran Siddiqi
Journal:  Mol Divers       Date:  2021-07-19       Impact factor: 3.364

7.  Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models.

Authors:  Dejun Jiang; Zhenxing Wu; Chang-Yu Hsieh; Guangyong Chen; Ben Liao; Zhe Wang; Chao Shen; Dongsheng Cao; Jian Wu; Tingjun Hou
Journal:  J Cheminform       Date:  2021-02-17       Impact factor: 5.514

8.  Random Forest Model Prediction of Compound Oral Exposure in the Mouse.

Authors:  Haseeb Mughal; Han Wang; Matthew Zimmerman; Marc D Paradis; Joel S Freundlich
Journal:  ACS Pharmacol Transl Sci       Date:  2021-01-26

9.  A hybrid modeling approach for assessing mechanistic models of small molecule partitioning in vivo using a machine learning-integrated modeling platform.

Authors:  Victor Antontsev; Aditya Jagarapu; Yogesh Bundey; Hypatia Hou; Maksim Khotimchenko; Jason Walsh; Jyotika Varshney
Journal:  Sci Rep       Date:  2021-05-27       Impact factor: 4.379

10.  Development of Machine Learning Models and the Discovery of a New Antiviral Compound against Yellow Fever Virus.

Authors:  Victor O Gawriljuk; Daniel H Foil; Ana C Puhl; Kimberley M Zorn; Thomas R Lane; Olga Riabova; Vadim Makarov; Andre S Godoy; Glaucius Oliva; Sean Ekins
Journal:  J Chem Inf Model       Date:  2021-07-21       Impact factor: 6.162
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