Revolutionizing Medicinal Chemistry: Al Powered Drug Discovery for Faster Innovation


Published: 2023-11-07

DOI: 10.56557/upjoz/2023/v44i223745

Page: 287-293

Priya Subramanian Kalaimani

Department of Food Biotechnology, National Institute of Food Technology, Entrepreneurship and Management (NIFTEM) – Thanjavur (an Institute of National Importance; formerly Indian Institute of Food Processing Technology - IIFPT) Ministry of Food Processing Industries (MoFPI), Government of India, Pudukkottai Road, Thanjavur–613005, India.

Ashiq Hussain Magrey

Department of Pediatrics, All India Institute of Medical Sciences Bhopal, India.

C. S. Vidhya

Department of Primary Processing Storage and Handling, National Institute of Food Technology, Entrepreneurship, and Management (NIFTEM) in Thanjavur (Formerly Indian Institute of Food Processing Technology -IIFPT), Ministry of Food Processing Industries, Government of India, Pudukkottai road, Thanjavur-613005, Tamil Nadu, India.

Priya Srivastava *

Department of Zoology, St. Xavier’s College, Ranchi Jharkhand, India.

Manipriyanka K.

Department of Botany, Andhra University, Andhra Pradesh, India.

Ravi Kishore Naidu

Department of Organic Chemistry, Acharya Nagarjuna University, Andhra Pradesh, India.

Manish Raj Mishra

Department of Molecular Biology and Biotechnology, Tezpur University, Napaam, Tezpur, Sonitpur-784 028, Assam, India.

Bilal Ahmad Dar

Government Degree College Women’s Sopore, Jammu and Kashmir, India.

*Author to whom correspondence should be addressed.


The great majority of medicines on the market today are tiny molecule pharmaceuticals with a few hundred atoms or fewer.These pharmaceuticals, which account for 90% of global drug sales, range from ordinary over-the-counter remedies like aspirin to complex targeted therapies used to treat diseases like cancer, diabetes, autoimmune disorders, and respiratory infections. The process of identifying and developing novel small molecule medications, on the other hand, is both expensive and time-consuming, frequently taking a decade and costing upwards of $1-2 billion, with a shocking 90% of drug candidates failing in clinical trials. Fortunately, artificial intelligence (AI) has enormous potential for speeding up drug discovery by allowing researchers to quickly identify the most appropriate compounds. Finding new small-molecule medications is a time-consuming, iterative process that includes examining thousands of chemical compounds to find the best one. The first step in the procedure is for scientists to discover a prospective therapeutic target, such as an enzyme that plays an important role in a disease. Medicinal chemists then set out to find a tiny molecule that can alter the target's activity. To demonstrate its efficacy as a successful medicine, the chemical must contain several additional critical 'drug-like' features, such as non-toxicity, solubility, and stability inside the body, in addition to generating the required biological reaction. High-throughput screening, which uses automated technology to rapidly screen enormous collections of small compounds for potential hits with the requisite activity against the target, is the traditional technique of finding prospective drug candidates.  The next stage is to turn these findings into lead compounds that could one day be used to create effective medications. This procedure, known colloquially as hit-to-lead, entails a sequence of chemical alterations to the hit molecules to improve their potency, selectivity, and other drug-like qualities. The hit-to-lead process frequently requires multiple iterations of chemical synthesis, biological testing, and computer modeling, all of which take a significant amount of time, resources, and skill. Furthermore, a significant number of these early compounds are eliminated during succeeding stages of development due to ineffectiveness, inadequate drug-like qualities, or difficulties in chemical synthesis.

Keywords: Drug discovery, innovation, medicinal chemistry, revolutionizing

How to Cite

Kalaimani , P. S., Magrey , A. H., Vidhya, C. S., Srivastava , P., Manipriyanka K., Naidu , R. K., Mishra , M. R., & Dar , B. A. (2023). Revolutionizing Medicinal Chemistry: Al Powered Drug Discovery for Faster Innovation. UTTAR PRADESH JOURNAL OF ZOOLOGY, 44(22), 287–293.


Download data is not yet available.


Binnig G, Quate CF, Gerber C. Atomic force microscope. Physical Review Letters. 1986;56(9):930-933.

Briggs D, Seah MP. Practical surface analysis by auger and X-ray photoelectron spectroscopy. Wiley; 1990.

Brinker CJ, Scherer GW. Sol-gel science: The physics and chemistry of sol-gel processing. Academic Press; 1990.

Brown W, Carrington A. Introduction to physical polymer science. Wiley; 2001.

Buseck PR. Transmission electron microscopy of nanometer-sized crystal defects and morphological variations. Science. 1986;234(4781):1064-1069.

Cavanagh J, Fairbrother WJ, Palmer III AG, Skelton NJ. Protein NMR spectroscopy: Principles and practice (2nd ed.). Academic Press; 2007.

Chen G, Dresselhaus MS, Dresselhaus G, Liang W, LaLonde A. High-performance thermoelectrics from hybrid nanocomposites. Journal of Nanoscience and Nanotechnology. 2003;3(3):233-237.

Armand M, Tarascon JM. Building better batteries. Nature. 2008;451(7179): 652-657.

Berne BJ, Pecora R. Dynamic light scattering: With applications to chemistry, biology, and physics. Wiley; 1976.

Bhatia SN, Ingber DE. Microfluidic organs-on-chips. Nature Biotechnology. 2014; 32(8):760-772.

Enibe David Okechukwu. Farmers' indigenous knowledge of breadfruits' nutritional, medicinal and fodder values in Southeast Nigeria. Acta Traditional Medicine. 2023;V2i01, 01-06. DOI:

Chen P, Wu X, Lin J, Tan KL. High H2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures. Science. 2002;285(5424): 91-93.

Coats AW, Redfern JP. Kinetic parameters from thermogravimetric data. Nature. 1964; 201(4914):68-69.

Tejal Dharmraj Ghutke, Kahkashan Parvin, Rashida Banu AM, Swarnika Bansal, Aparna Srivastava, Sandeep Rout, Urba Ramzan. A comprehensive review on the therapeutic properties of medicinal plants. Acta Traditional Medicine. 2023;V2i01:13-00. DOI:

Colthup NB, Daly LH, Wiberley SE. Introduction to infrared and Raman spectroscopy (3rd ed.). Academic Press; 1990.

Cullity BD, Stock SR. Elements of X-ray diffraction. Prentice Hall; 2001.

Debe MK. Electrocatalyst approaches and challenges for automotive fuel cells. Nature. 2012;486(7401):43-51.

Ferraro JR, Nakamoto K. Introductory Raman spectroscopy. Academic Press; 1994.

Kahkashan Parvin, Aparna Srivastava, Narmada Hidangmayum, Swarnika Bansal, Rose Meher, Radhika Awasthi. Exploring the evolving role of herbal and alternative medicine in modern healthcare. Acta Traditional Medicine. 2023;V2i01:35-42. DOI:

Gao X, Cui Y, Levenson RM, Chung LW, Nie S. In vivo cancer targeting and imaging with semiconductor quantum dots. Nature Biotechnology. 2004;22(8): 969-976.

Goldstein JI, Newbury DE, Echlin P, Joy DC, Fiori C. Scanning electron microscopy and X-ray microanalysis. Springer; 2003.

Kumar P, Huo P, Liu B, Ji B, Zhang W. Fabrication of nanoparticles for biomedical applications. Handbook of Nanomaterials in Biomedicine. 2018;1-35.

Levitt MH. Spin dynamics: Basics of nuclear magnetic resonance (2nd ed.). Wiley; 2001.

Islam MS, Rahman MM, Paul NK. Arsenic-induced morphological variations and the role of phosphorus in alleviating arsenic toxicity in rice (Oryza sativa L.). Plant Science Archives; 2016.

Mana PW, Wang-Bara B, Mvondo VYE, Bourou S, Palaï O. Evaluation of the agronomic and technological performance of three new cotton varieties in the cotton zone of Cameroon. Acta Botanica Plantae. 2023;V02i01:28-39.

Li D, Xia Y. Electrospinning of nanofibers: Reinventing the wheel? Advanced Materials. 2004;16(14):1151-1170.

Liao IC, Chew SY. Leong KW. Aligned core–shell nanofibers delivering bioactive proteins. Nanomedicine: Nanotechnology, Biology and Medicine. 2017;3(3): 433-442.

Gregory AE, Titball R, Williamson D. Vaccine delivery using nanoparticles. Frontiers in Cellular and Infection Microbiology. 2013;3:13.

Victor Okomayin, Okolie NP. Protective effect of methanol extract of Annona muricata (soursop) leaves against bromate-induced kidney and liver damage in Wistar rats. Acta Biology Forum. 2023;V02i02:10-17. DOI:

Griffiths PR, De Haseth JA. Fourier transform infrared spectrometry (2nd ed.). Wiley; 2007.

Hunter RJ. Zeta potential in colloid science: Principles and applications. Academic Press; 1981.

Das S, Kumar P, Pandey AK, Bhushan S, Kumar R, Kumar S, Ojha MD. Sailabala Dei, Sohane RK, Nagaraja Reddy. Study on Potentiality of Ashwagandha Cultivation in Bihar for Higher Profitability: A Success Story. Acta Botanica (G). 2021;01-06.

Jain KK. Nanotechnology in clinical laboratory diagnostics. Clinica Chimica Acta. 2005;358(1-2):37-54.

Rasool A, Kanagaraj T, Mir MI, Zulfajri M, Ponnusamy VK, Mahboob M. Green coalescence of CuO nanospheres for efficient anti-microbial and anti-cancer conceivable activity. Biochemical Engineering Journal. 2022;187: 108464. Available:

Kamat PV. Quantum dot solar cells: Semiconductor nanocrystals as light harvesters. The Journal of Physical Chemistry C. 2008;112(48):18737-18753.

Kong J, Soh HT, Cassell AM, Quate CF, Dai H. Synthesis of individual single-walled carbon nanotubes on patterned silicon wafers. Nature. 1998;395(6705): 878-881.

Magonov SN, Elings VB. Atomic force microscopy for characterizing properties of surfaces on the nanoscale. Chemical Reviews. 1996;96(1):153-174.

Zulfajri M, Sudewi S, Ismulyati S, Rasool A, Adlim M, Huang GG. Carbon dot/polymer composites with various precursors and their sensing applications: A review. Coatings. 2021;11(9):1100.

Murphy M, Kirkpatrick A. Nanomaterials and nuclear energy: The facts. Environmental Science & Technology. 2006;40(24):7484-7494.

Afreen A, Khasim SM, Fatima A, Mahek F, Tahreem H, Khatija Tul Kubra, Muskaan. An impending autism spectrum disorder and various approaches to improve the condition. Acta Traditional Medicine. 2022;01-05.

Peer D, Karp JM, Hong S, Farokhzad OC, Margalit R, Langer R. Nanocarriers as an emerging platform for cancer therapy. Nature Nanotechnology. 2007;2(12):751-760.

Mana PW, Wang-Bara B, Mvondo VYE, Bourou S, Palaï O. Evaluation of the agronomic and technological performance of three new cotton varieties in the cotton zone of Cameroon. Acta Botanica Plantae. 2023;2:28-39.

Singh AK, Yadav N, Singh A, Singh A. Stay-green rice has greater drought resistance: One unique, functional SG Rice increases grain production in dry conditions. Acta Botanica Plantae. 2023; V02i02:31-38.

Podila R, Moore T, Alexis F, Rao AM, Colvin VL. Antibacterial activity of graphite, graphite oxide, graphene oxide, and reduced graphene oxide: Membrane and oxidative stress. ACS Nano. 2010; 5(9):6971-6980.