ARTIFICIAL INTELLIGENCE IN PHARMACY DRUG DESIGN

Authors

  • NISHA V KALAYIL Department of Pharmaceutics, St. John College of Pharmacy and Research, Palghar, Maharashtra, India. https://orcid.org/0000-0002-4327-0428
  • SHONA S D’SOUZA Department of Pharmaceutics, St. John College of Pharmacy and Research, Palghar, Maharashtra, India. https://orcid.org/0000-0003-1715-2599
  • SHOWKHIYA Y KHAN Department of Pharmaceutics, St. John College of Pharmacy and Research, Palghar, Maharashtra, India.
  • PALLAVI PAUL Department of Pharmaceutics, St. John College of Pharmacy and Research, Palghar, Maharashtra, India. https://orcid.org/0000-0003-1297-7823

DOI:

https://doi.org/10.22159/ajpcr.2022.v15i4.43890

Keywords:

Drug discovery, Artificial intelligence systems, Computer-aided drug discovery, Quantitative structure-activity relationship approach

Abstract

Drug discovery is said to be a multi-dimensional issue in which different properties of drug candidates including efficacy, pharmacokinetics, and safety need to be improved with respect to giving the final drug product. Current advances in fields such as artificial intelligence (AI) systems that refine the design thesis through report investigation, microfluidics-assisted chemical synthesis, and biological testing are now giving a cornerstone for the establishment of greater automation into detail of this process. AI has stimulated computer-aided drug discovery. This could likely speed up time duration for compound discovery and enhancement and authorize more productive hunts of related chemicals. However, such optimization also increases substantial theories, technical, and organizational queries, as well as suspicion about the ongoing boost around them. Machine learning, in particular deep learning, in multiple scientific disciplines, and the development in computing hardware and software, among other factors, continue to power this development worldwide.

Downloads

Download data is not yet available.

References

Paul D, Sanap G, Shenoy S, Kalyane D, Kalia K, Tekade RK. Artificial intelligence in drug discovery and development. Drug Discov Today 2021;26:80.

Fleming N. How artificial intelligence is changing drug discovery. Nature 2018;557:S55.

Moingeon P, Kuenemann M, Guedj M. Artificial intelligence-enhanced drug design and development: Toward a computational precision medicine. Drug Discov Today 2021;27:215-22.

Vyas M, Thakur S, Riyaz B, Bansal KK, Tomar B, Mishra V. Artificial intelligence: The beginning of a new era in the pharmacy profession. Asian J Pharm 2018;12:72-6.

Yang X, Wang Y, Byrne R, Schneider G, Yang S. Concepts of artificial intelligence for computer-assisted drug discovery. Chem Rev 2019;119:10520-94.

Nelson SD, Walsh CG, Olsen CA, McLaughlin AJ, LeGrand JR, Schutz N, et al. Demystifying artificial intelligence in pharmacy. Am J Health Syst Pharm 2020;77:1556-70.

Piroozmand F, Mohammadipanah F, Sajedi H. Spectrum of deep learning algorithms in drug discovery. Chem Biol Drug Des. 2020;96(3):886-901.

Specht DF. IEEE Int Conf Neur Netk 1988;1:525-32.

Gupta J. The Power of Artificial Intelligence in Drug Discovery. INDIAai; 2021.

Domenico A, Nicola G, Daniela T, Fulvio C, Nicola A, Orazio N. De novo drug design of targeted chemical libraries based on artificial intelligence and pair-based multiobjective optimization. J Chem Inform Model 2020;60:4582-93.

Brown N, Ertl P, Lewis R, Luksch T, Reker D, Schneider N. Artificial intelligence in chemistry and drug design, J Comput Aided Mol Des. 2020;34(7):709-715.

Grisoni F, Huisman BJ, Button AL, Moret M, Atz K, Merk D, et al. Combining generative artificial intelligence and on-chip synthesis for De novo drug design. Sci Adv 2021;7:eabg3338.

Bai J, Cao L, Mosbach S, Akroyd J, Lapkin AA, Kraft M. From Platform to Knowledge Graph: Evolution of Laboratory Automation, JACS Au. 2022;2:292-309.

Todd MH. Computer-Aided Organic Synthesis. Chem Soc Rev. 2005:34:247–266.

Shen Y, Borowski JE, Hardy MA, Sarpong R, Doyle AG, Cernak T. Automation and computer-assisted planning for chemical synthesis. Nat Rev Methods Prim 2021;1:1-23.

Dara S, Dhamercherla S, Jadav SS, Babu CH, Ahsan MJ. Machine learning in drug discovery: A review. Artif Intell Rev 2021;1-53.

Brogi S, Ramalho TC, Kuca K, Medina-Franco JL, Valko M. In silico methods for drug design and discovery. Front Chem 2020;8:612.

Hessler G, Baringhaus KH. Artificial intelligence in drug design. Molecules 2018;23:2520.

Yee LC, Wei YC. Current modeling methods used in QSAR/QSPR. Assessment 2012;10:11.

Ramesh AN, Kambhampati C, Monson JR, Drew PJ. Artificial intelligence in medicine. Ann R Coll Surg Engl 2004;86:334.

Arkan E, Shahlaei M, Pourhossein A, Fakhri K, Fassihi A. Validated QSAR analysis of some diaryl substituted pyrazoles as CCR2 inhibitors by various linear and nonlinear multivariate chemometrics methods. Eur J Med Chem 2010;45:3394-406.

Deeb O, Goodarzi M. Exploring QSARs for inhibitory activity of non‐peptide HIV‐1 protease inhibitors by GA‐PLS and GA‐SVM. Chem Biol Drug Design 2010;75:506-14.

Mishra V. Artificial intelligence: The beginning of a new era in pharmacy profession. Asian J Pharm 2018;12:72-6.

Flynn A. Using artificial intelligence in health-system pharmacy practice: Finding new patterns that matter. Am J Health Syst Pharm 2019;76:622-7.

Hamet P, Tremblay J. Artificial intelligence in medicine. Metabolism 2017;69:S36-40.

Challen R, Denny J, Pitt M, Gompels L, Edwards T, Tsaneva- Atanasova K. Artificial intelligence, bias and clinical safety. BMJ Qual Saf 2019;28:231-7.

Kubinyi H. Strategies and recent technologies in drug discovery. Die Pharm 1995;50:647-62.

Chan HS, Shan H, Dahoun T, Vogel H, Yuan S. Advancing drug discovery via artificial intelligence. Trends Pharmacol Sci 2019;40:592-604.

Díaz Ó, Dalton JA, Giraldo J. Artificial intelligence: A novel approach for drug discovery. Trends Pharmacol Sci 2019;40:550-1.

Jiménez-Luna J, Grisoni F, Weskamp N, Schneider G. Artificial intelligence in drug discovery: Recent advances and future perspectives. Expert Opin Drug Discov 2021;16:949-59.

Mak KK, Pichika MR. Artificial intelligence in drug development: Present status and future prospects. Drug Discov Today 2019;24:773-80.

Kapetanovic IM. Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach. Chemicobiol Interact 2008;171:165-76.

Clark DE. What has computer-aided molecular design ever done for drug discovery? Expert Opin Drug Discov 2006;1:103-10.

Bajorath J. Computer-aided drug discovery. F1000Res 2015;4:630.

Zhao L, Ciallella HL, Aleksunes LM, Zhu H. Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling. Drug Discov Today 2020;25:1624-38.

Tang Y, Zhu W, Chen K, Jiang H. New technologies in computer-aided drug design: Toward target identification and new chemical entity discovery. Drug Discov Today Technol 2006;3:307-13.

Xiang M, Cao Y, Fan W, Chen L, Mo Y. Computer-aided drug design: Lead discovery and optimization. Combinator Chem High Through Screen 2012;15:328-37.

Song CM, Lim SJ, Tong JC. Recent advances in computer-aided drug design. Brief Bioinform 2009;10:579-91.

Tropsha A. Recent trends in computer-aided drug discovery. Curr Opin Drug Discov Dev 2000;3:310-3.

Ebhohimen IE, Edemhanria L, Awojide S, Onyijen OH, Anywar G. Advances in computer-aided drug discovery. In: Phytochemicals as Lead Compounds for New Drug Discovery. Netherlands: Elsevier; 2020. p. 25-37.

Singh B, Mal G, Gautam SK, Mukesh M. Computer-aided drug discovery. In: Advances in Animal Biotechnology. Cham: Springer; 2019. p. 471-81.

Tantillo DJ, Siegel JB, Saunders CM, Palazzo TA, Painter PP, O’Brien TE, et al. Computer-aided drug design for undergraduates. J Chem Educ 2019;96:920-5.

Imam SS, Gilani SJ. Computer aided drug design: A novel loom to drug discovery. Organ Med Chem Int J 2017;1:113-8.

Mohs RC, Greig NH. Drug discovery and development: Role of basic biological research. Alzheimer’s Dement 2017;3:651-7.

Lake F. Artificial intelligence in drug discovery: What is new, and what is next? Fut Drug Discov 2019;1:FDD19.

Torjesen I. Drug development: The journey of a medicine from lab to shelf. Pharm J 2015.

Xu Z, Wauchope OR, Frank AT. Navigating chemical space by interfacing generative artificial intelligence and molecular docking. J Chem Inform Model 2021;61:5589-600.

Jing Y, Bian Y, Hu Z, Wang L, Xie XQ. Deep learning for drug design: An artificial intelligence paradigm for drug discovery in the big data era. AAPS J 2018;20:1.

Schneider P, Walters WP, Plowright AT, Sieroka N, Listgarten J, Goodnow RA, et al. Rethinking drug design in the artificial intelligence era. Nat Rev Drug Discov 2020;19:353-64.

Méndez-Lucio O, Baillif B, Clevert DA, Rouquié D, Wichard J. De novo generation of hit-like molecules from gene expression signatures using artificial intelligence. Nat Commun 2020;11:1.

Saikin SK, Kreisbeck C, Sheberla D, Becker JS, Aspuru-Guzik A. Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery. Expert Opin Drug Discov 2019;14:1-4.

Hassanzadeh P, Atyabi F, Dinarvand R. The significance of artificial intelligence in drug delivery system design. Adv Drug Deliv Rev 2019;151:169-90.

Meyers J, Fabian B, Brown N. De novo molecular design and generative models. Drug Discov Today 2021;26:2707-15.

Cavasotto CN, Di Filippo JI. Artificial intelligence in the early stages of drug discovery. Arch Biochem Biophys 2021;698:108730.

Colombo S. Applications of artificial intelligence in drug delivery and pharmaceutical development. In: Artificial Intelligence in Healthcare. United States: Academic Press; 2020. p. 85-116.

Bohr H. Drug discovery and molecular modeling using artificial intelligence. In: Artificial Intelligence in Healthcare. United States: Academic Press; 2020. p. 61-83.

Lo YC, Ren G, Honda H, Davis KL. Artificial intelligence-based drug design and discovery. Cheminformatics and its Applications. India: Intechopen; 2019.

Duch W, Swaminathan K, Meller J. Artificial intelligence approaches for rational drug design and discovery. Curr Pharm Design 2007;13:1497-508.

Archer M, Germain S. The integration of artificial intelligence in drug discovery and development. Int J Digit Health 2021;1:31.

Mannan HA. Creating efficiencies in drug discovery and development using artificial intelligence. Int House Counsel J 2017;11:1.

Selvaraj G, Kaliamurthi S, Peslherbe GH, Wei DQ. Application of artificial intelligence in drug repurposing: A mini-review. Curr Chine Sci 2021;1:333-345.

Chen H, Engkvist O, Wang Y, Olivecrona M, Blaschke T. The rise of deep learning in drug discovery. Drug Discov Today 2018;23:1241-50.

Bajorath J, Kearnes S, Walters WP, Meanwell NA, Georg GI, Wang S. Artificial intelligence in drug discovery: Into the great wide open. J Med Chem 2020;63:8651-2.

Sandfort F, Strieth-Kalthoff F, Kühnemund M, Beecks C, Glorius F. A structure-based platform for predicting chemical reactivity. Chem 2020;6:1379-90.

Jacobs I, Maragoudakis M. De novo drug design using artificial intelligence applied on SARS-CoV-2 viral proteins ASYNT-GAN. BioChem 2021;1:36-48.

Jacobs I, Maragoudakis M. De novo Drug Design using Artificial Intelligence ASYNT-GAN .2020.

Wang Z, Zhao W, Hao G, Song B. Automated synthesis: Current platforms and further needs. Drug Discov Today 2020.

Struble TJ, Alvarez JC, Brown SP, Chytil M, Cisar J, DesJarlais RL, et al. Current and future roles of artificial intelligence in medicinal chemistry synthesis. J Med Chem 2020;63:8667-82.

Thakkar A, Johansson S, Jorner K, Buttar D, Reymond JL, Engkvist O. Artificial intelligence and automation in computer aided synthesis planning. React Chem Eng 2021;6:27-51.

Godfrey AG, Masquelin T, Hemmerle H. A remote-controlled adaptive medchem lab: An innovative approach to enable drug discovery in the 21st century. Drug Discov Today 2013;18:795-802.

Bijral RK, Singh I, Manhas J, Sharma V. Exploring artificial intelligence in drug discovery: A comprehensive review. Arch Comput Methods Eng 2021;25:1-7.

Mak KK, Balijepalli MK, Pichika MR. Success stories of AI in drug discovery-where do things stand? Expert Opin Drug Discov 2021;17:79-92.

Dana D, Gadhiya SV, St Surin LG, Li D, Naaz F, Ali Q, et al. Deep learning in drug discovery and medicine; scratching the surface. Molecules 2018;23:2384.

Batool M, Ahmad B, Choi S. A structure-based drug discovery paradigm. Int J Mol Sci 2019;20:2783.

Reddy AS, Zhang S. Polypharmacology: Drug discovery for the future. Expert Rev Clin Pharmacol 2013;6:41-7.

Boran AD, Iyengar R. Systems approaches to polypharmacology and drug discovery. Curr Opin Drug Discov Dev 2010;13:297.

Anighoro A, Bajorath J, Rastelli G. Polypharmacology: Challenges and opportunities in drug discovery: Miniperspective. J Med Chem 2014;57:7874-87.

Lavecchia A. Deep learning in drug discovery: Opportunities, challenges and future prospects. Drug Discov Today 2019;24:2017-32.

Malandraki-Miller S, Riley PR. Use of artificial intelligence to enhance phenotypic drug discovery. Drug Discov Today 2021;26:887-901.

Collins BN. AI and Automation-accelerating Synthetic Chemistry and Streamlining Drug Development. 2020.

Elbadawi M, Gaisford S, Basit AW. Advanced machine-learning techniques in drug discovery. Drug Discov Today 2021;26:769-77.

Gurgula O. AI-assisted inventions in the field of drug discovery: Readjusting the inventive step analysis. Int J Soc Sci Public Policy; 2020. Available from: https://www.ssrn.com/abstract=3683127

Patel L, Shukla T, Huang X, Ussery DW, Wang S. Machine learning methods in drug discovery. Molecules 2020;25:5277.

Eisenstein M. AI in drug discovery starts to live up to the hype: Machine learning-based techniques are finding a place in early-stage target discovery and in drug development workflows. Genet Eng Biotechnol News 2021;41:38-40.

Vamathevan J, Clark D, Czodrowski P, Dunham I, Ferran E, Lee G, et al. Applications of machine learning in drug discovery and development. Nat Rev Drug Discov 2019;18:463-77.

Smith JS, Roitberg AE, Isayev O. Transforming computational drug discovery with machine learning and AI. ACS Med Chem Lett 2018;9:1065-9.

Jiménez-Luna J, Grisoni F, Schneider G. Drug discovery with explainable artificial intelligence. Nat Mach Intell 2020;2:573-84.

Cai C, Wang S, Xu Y, Zhang W, Tang K, Ouyang Q, et al. Transfer learning for drug discovery. J Med Chem 2020;63:8683-94.

Hochreiter S, Klambauer G, Rarey M. Machine learning in drug discovery. J Chem Inform Model 2018;58:1723-4.

Zhavoronkov A. Artificial intelligence for drug discovery, biomarker development, and generation of novel chemistry. Mol Pharm 2018;15:4311-3.

Zhavoronkov A, Vanhaelen Q, Oprea TI. Will artificial intelligence for drug discovery impact clinical pharmacology? Clin Pharmacol Ther 2020;107:780-5.

Schneider G. Mind and machine in drug design. Nat Mach Intell 2019;1:128-30.

Vijayan RS, Kihlberg J, Cross JB, Poongavanam V. Enhancing preclinical drug discovery with artificial intelligence. Drug Discov Today 2021.

Chen Z, Liu X, Hogan W, Shenkman E, Bian J. Applications of artificial intelligence in drug development using real-world data. Drug Discov Today 2021;26:1256-64.

Lamberti MJ, Wilkinson M, Donzanti BA, Wohlhieter GE, Parikh S, Wilkins RG, et al. A study on the application and use of artificial intelligence to support drug development. Clin Ther 2019;41:1414-26.

Álvarez-Machancoses Ó, Fernández-Martínez JL. Using artificial intelligence methods to speed up drug discovery. Expert Opin Drug Discov 2019;14:769-77.

Liu Z, Roberts RA, Lal-Nag M, Chen X, Huang R, Tong W. AI-based language models powering drug discovery and development. Drug Discov Today 2021;26:2593-607.

Patel V, Shah M. A comprehensive study on artificial intelligence and machine learning in drug discovery and drug development. Intel Med 2021.

Jordan AM. Artificial intelligence in drug design-the storm before the calm? ACS Med Chem Lett 2018;9:1150-2.

Sellwood MA, Ahmed M, Segler MH, Brown N. Artificial intelligence in drug discovery. Fut Med Chem 2018;10:2025-8.

Published

07-04-2022

How to Cite

V KALAYIL, N., S. S. D’SOUZA, S. Y. KHAN, and P. PAUL. “ARTIFICIAL INTELLIGENCE IN PHARMACY DRUG DESIGN”. Asian Journal of Pharmaceutical and Clinical Research, vol. 15, no. 4, Apr. 2022, pp. 21-27, doi:10.22159/ajpcr.2022.v15i4.43890.

Issue

Section

Review Article(s)