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Vol. 36 No. 12 (2024): Vol 36 Issue 12, 2024

Copyright (c) 2024 Eashwar Sai Komarla Rajasekhar, Abdur Rahman Junaid Nayeem, Vishal Satish Patil, Kamati Mounika, Satish Lahu Patil, Shruti Srivastava, Gaurav Tiwari

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This work is licensed under a Creative Commons Attribution 4.0 International License.

Unveiling the Molecular World: A Narrative Review on Data Science and Visualization in Chemical Sciences

https://doi.org/10.14233/ajchem.2024.32653
Eashwar Sai Komarla Rajasekhar
Department of Data Science and Artificial Intelligence, Indian Institute of Technology-Bhilai, Kutela Bhata, Bhilai-491001, India
https://orcid.org/0009-0009-7429-8464
Abdur Rahman Junaid Nayeem
Department of Medicinal Chemistry, NIPER-Kolkata, Chunilal Bhawan, Maniktala Main Road, Kolkata-700054, India
https://orcid.org/0009-0008-7346-2763
Vishal Satish Patil
Department of Pharmacognosy, Navsahyadri Institute of Pharmacy, Naigaon, Bhor-412213, India
https://orcid.org/0000-0002-5229-4579
Kamati Mounika
Department of Pharmacy Practice, MB School of Pharmaceutical Sciences, MB University (Erstwhile: Sree Vidyanikethan College of Pharmacy), Sri Sainath Nagar, Rangampeta, Tirupati-517102, India
https://orcid.org/0009-0000-3987-044X
Satish Lahu Patil
Pharmacist, Datta Medical Stores, Bhusawal-425201, India
Shruti Srivastava
Department of Pharmaceutical Chemistry, Amity Institute of Pharmacy, Amity University, Sector-125, Noida-201301, India
https://orcid.org/0000-0001-8803-670X
Gaurav Tiwari
Department of Pharmaceutics, PSIT-Pranveer Singh Institute of Technology (Pharmacy), Bhauti, Kanpur-209305, India
https://orcid.org/0000-0003-2200-737X

Corresponding Author(s) : Gaurav Tiwari

gt.karspbhs1@gmail.com

Asian Journal of Chemistry, Vol. 36 No. 12 (2024): Vol 36 Issue 12, 2024

Abstract

This narrative review explores the transformative role of data science and visualization in modern chemistry. It begins by contextualizing the importance of chemistry across various domains, highlighting the emergence of data-driven approaches as catalysts for innovation and discovery. Harnessing big data in chemistry is discussed, emphasizing the diverse sources of chemical data and the need for robust analysis strategies. The review then delves into the power of machine learning (ML) algorithms in chemical discovery, highlighting their ability to accurately forecast molecular characteristics and significantly expedite pharmaceutical development. Visualizing chemical structures and dynamics is explored, with an emphasis on the role of visualization techniques in elucidating complex molecular phenomena. Integrative approaches in cheminformatics are examined, illustrating how interdisciplinary collaboration enables comprehensive analysis of chemical data. Challenges and opportunities in data-driven chemistry are addressed, alongside future perspectives on intelligent chemical systems. The review concludes by underscoring the transformative impact of data science and visualization on chemistry, advocating for continued investment and interdisciplinary collaboration to drive scientific innovation.

Keywords

Data science Data visualization Machine learning Cheminformatics Big data Chemical discovery Intelligent systems
Komarla Rajasekhar, E. S., Nayeem, A. R. J., Patil, V. S., Mounika, K., Patil, S. L., Srivastava, S., & Tiwari, G. (2024). Unveiling the Molecular World: A Narrative Review on Data Science and Visualization in Chemical Sciences. Asian Journal of Chemistry, 36(12), 2744–2754. https://doi.org/10.14233/ajchem.2024.32653
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