Artificial intelligence and machine learning-aided drug discovery in central nervous system diseases: State-of-the-arts and future directions.

Medicinal Research Reviews
Sezen VatanseverBin Zhang

Abstract

Neurological disorders significantly outnumber diseases in other therapeutic areas. However, developing drugs for central nervous system (CNS) disorders remains the most challenging area in drug discovery, accompanied with the long timelines and high attrition rates. With the rapid growth of biomedical data enabled by advanced experimental technologies, artificial intelligence (AI) and machine learning (ML) have emerged as an indispensable tool to draw meaningful insights and improve decision making in drug discovery. Thanks to the advancements in AI and ML algorithms, now the AI/ML-driven solutions have an unprecedented potential to accelerate the process of CNS drug discovery with better success rate. In this review, we comprehensively summarize AI/ML-powered pharmaceutical discovery efforts and their implementations in the CNS area. After introducing the AI/ML models as well as the conceptualization and data preparation, we outline the applications of AI/ML technologies to several key procedures in drug discovery, including target identification, compound screening, hit/lead generation and optimization, drug response and synergy prediction, de novo drug design, and drug repurposing. We review the current state-of-the-art of ...Continue Reading

References

Jun 5, 1996·Journal of the National Cancer Institute·W R GrecoL Levasseur
May 2, 2001·American Journal of Health-system Pharmacy : AJHP : Official Journal of the American Society of Health-System Pharmacists·C A Thompson
Sep 13, 2001·Proceedings of the National Academy of Sciences of the United States of America·T SørlieA L Børresen-Dale
Oct 18, 2001·Journal of Chemical Information and Computer Sciences·I V TetkoA E Villa
Jun 18, 2002·Science·J Paul TaylorKenneth H Fischbeck
Mar 5, 2003·Journal of Computational Biology : a Journal of Computational Molecular Cell Biology·Scott DonigerJoanne Yeh
Mar 11, 2003·Annual Review of Biochemistry·Douglas L Black
Jul 23, 2003·Journal of Chemical Information and Computer Sciences·Latifa DoualiDriss Cherqaoui
Oct 4, 2003·Nature Reviews. Drug Discovery·Mark A Lindsay
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Peter Lind, Tatiana Maltseva
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Vladimir SvetnikBradley P Feuston
May 25, 2004·Journal of Chemical Information and Computer Sciences·Miguel Murcia-SolerAngel Villanueva-Pareja
Jun 23, 2004·Neurobiology of Disease·Praveen BallabhMaiken Nedergaard
Aug 3, 2004·Nature Reviews. Drug Discovery·Ismail Kola, John Landis
Aug 20, 2004·Journal of Medicinal Chemistry·Xiaoyang XiaDavid Rogers
Oct 29, 2004·Journal of Medicinal Chemistry·Igor V Tetko, Gennadiy I Poda
Oct 18, 2005·Journal of Molecular Graphics & Modelling·LiHong HuRaymond Ming-Wah Chau
Dec 7, 2005·Journal of Computer-aided Molecular Design·S R Mente, F Lombardo
Jan 13, 2006·Molecular Diversity·Ana G MaldonadoBo-Tao Fan
Jan 24, 2006·Journal of Chemical Information and Modeling·Prabha Garg, Jitender Verma
May 6, 2006·Current Opinion in Chemical Biology·Sutapa GhoshZiwei Huang
May 23, 2006·Journal of Chemical Information and Modeling· NidhiJeremy L Jenkins
May 23, 2006·Journal of Chemical Information and Modeling·Pierre Bruneau, Nathan R McElroy
Oct 13, 2006·Molecular Diversity·Quan LiaoShengang Yuan
Nov 4, 2006·Science·Michel Goedert, Maria Grazia Spillantini
Nov 30, 2006·Drug Discovery Today·Peter Willett
Jan 24, 2007·Journal of Chemical Information and Modeling·Yuan H ZhaoDerek P Reynolds
Jul 3, 2007·Journal of Chemical Information and Modeling·Olga ObrezanovaMatthew D Segall
Sep 22, 2007·BMC Bioinformatics·Qingliang Li, Luhua Lai
Nov 8, 2007·Journal of Chemical Information and Modeling·Tiejun ChengLuhua Lai
Mar 18, 2008·Drug Discovery Today·Bohdan Waszkowycz
May 16, 2008·Epidemiologic Reviews·John McGrathJoy Welham
Jun 17, 2008·Pharmaceutical Research·Liying ZhangAlexander Tropsha
Dec 5, 2008·Journal of Chemical Information and Modeling·Philip PrathipatiThomas H Keller
Jan 24, 2009·Bioinformatics·Tala M Bakheet, Andrew J Doig
Feb 3, 2009·Molecular Diversity·Hui ZhangSheng-Yong Yang
Mar 20, 2009·Journal of Medicinal Chemistry·Christopher D FjellArtem Cherkasov
May 16, 2009·Combinatorial Chemistry & High Throughput Screening·James L MelvilleJonathan D Hirst

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Citations

Jun 24, 2021·Molecular Diversity·Manish Kumar TripathiPunit Kaur
Jul 3, 2021·Biomolecules·Oliwia KoszłaAgnieszka A Kaczor
Sep 24, 2021·Expert Opinion on Drug Discovery·Kit-Kay MakMallikarjuna Rao Pichika

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Software Mentioned

BeFree
DeepMind
AlphaFold
DriverML
N2A
pharmaco
RF
TensorFlow
NNMDA
AVISPA

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