Volume 8, Issue 10, October 2023
ISSN No:-2456-2165
Revolutionizing Drug Discovery:
AI's Path to Novel Medications and Breakthroughs
Sai Sruthi Ganugu1
1 2
Department of Computer Science and Engineering,
Stanley College of Engineering and Technology for
Women, Hyderabad, India
Anjali Sharma3
3 4
Department of Computer Science and Engineering,
JSS Academy of Technical Education Bangalore,
Bangalore, India
Abstract:- This research explores the transformative
impact of Artificial Intelligence (AI) and Machine
Learning (ML) in the pharmaceutical sector,
specifically focusing on drug discovery. Our objectives
are twofold: firstly, to evaluate the advantages,
limitations, and challenges posed by AI in drug
discovery; and secondly, to propose comprehensive
strategies for addressing these challenges. To meet these
objectives, we conducted a thorough review of existing
literature, emphasizing AI applications, notably deep
learning, within pharmaceutical research. We also
explored various aspects, such as Quantitative
Structure-Activity Relationship/Quantitative Structure-
Property Relationship (QSAR/QSPR) modeling, de
novo drug design, and chemical synthesis prediction.
Our approach involved case studies and large-scale
applications, extracting insights from diverse sources.
Our findings illustrate how AI can revolutionize drug
development, enhance drug design, and refine drug
screening. However, we acknowledge the persistent
challenges related to data availability and ethical
considerations, requiring careful attention to harness
AI's full potential in pharmaceutical research. Our
study underscores AI's growing impact on the
pharmaceutical industry, offering promising avenues
for increased research efficiency and potentially life-
saving discoveries. By addressing data and ethical
concerns, we believe that AI can pave the way for
groundbreaking advancements in pharmaceutical
research. This paper provides an in-depth overview of
AI's current state in pharmaceutical research and a
comprehensive framework for navigating this critical
domain.
Keywords:- Drug Discovery, Artificial Intelligence,
QSAR/QSPR Modeling, Limitations, Pharmaceuticals,
Machine Learning, Data Challenges, and Ethical
Considerations.
I. INTRODUCTION
The pharmaceutical sector is undergoing a significant
transformation through the incorporation of artificial
intelligence (AI). The traditional methodologies of drug
discovery, marked by their resource-intensive and often
unreliable nature, are giving way to AI-powered strategies
that have the potential to reshape the industry. Leading the
IJISRT23OCT1547 www.ijisrt.com
International Journal of Innovative Science and Research Technology
Atishay Jain 2
Department of Electronics and Communications
Engineering, Dr. Akhilesh Das Gupta Institute of
Technology and Management, Delhi, India
Onyeka Asumah4
Department of Pharmaceutical Chemistry,
Madonna University elele campus,
Nigeria, Lagos, Nigeria
charge in this paradigm shift are machine learning (ML)
and natural language processing, facilitating the efficient
analysis of extensive datasets.
AI's application in drug discovery is generating
substantial interest due to the triple promise it holds:
heightened efficiency, precision, and speed. ML
algorithms, equipped with the capacity to decode intricate
data patterns, uncover concealed trends, and unveil intricate
relationships, stand as the linchpin for predicting drug
efficacy, toxicity, and drug-drug interactions. Furthermore,
AI serves as a gateway to identifying fresh drug targets that
have eluded traditional investigative approaches [11].
Nevertheless, notable challenges continue to persist.
The insufficiency of high-quality data remains a roadblock
to AI's effectiveness, and ethical dilemmas concerning the
fairness and transparency of AI-based decision-making
processes further complicate its incorporation into the
pharmaceutical sphere [15].
Our research endeavors take on a dual role: firstly, to
provide a comprehensive assessment of AI's advantages,
limitations, and challenges within the realm of drug
discovery, and secondly, to proffer strategies that tackle
these stumbling blocks. We also aim to investigate the
synergies between conventional experimental techniques
and AI and forecast the influence of AI on the landscape of
pharmaceutical research.
In addition to drug discovery, AI, particularly deep
learning, is sparking a revolution in chemo informatics.
Deep learning, hinging on neural networks, has redefined
the domains of QSAR/QSPR modeling, de novo, structure-
based modeling, and forecasts of chemical synthesis [4].
Notwithstanding the assurances presented by deep
learning, it encounters its own share of obstacles, such as
stringent data requirements and the necessity for
transparent models [16]. Ongoing efforts are dedicated to
enhancing the interpretability of AI, thereby fostering
cooperation between experts and domain specialists.
The horizon of drug discovery is adorned with
prospects related to open data exchange and inventive
machine learning paradigms, providing avenues to tackle
long-standing quandaries.
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Introduction to AI/ ML in context to Drug Discovery
talks about breakthroughs. These are the elements that
change the trajectory of any industry they emerge in. The
most recent one is the integration of biomedical and
computational sciences in the pharmaceutical sector, which
has equipped itself in this digital revolution with the tools
of Artificial Intelligence (AI) and Machine Learning (ML)
and has redefined the way scientists/researchers take to
develop numerous life-saving drugs. But as every
breakthrough has its hurdles, so does this one [5]. This
paper aims to provide its readers with a detailed analysis of
the tools of AI and ML, their contribution & the challenges
that persist (which when removed) could take this AI-
International Journal of Innovative Science and Research Technology
ISSN No:-2456-2165
powered drug discovery channel to its complete success.
The investigation includes studies on explainable AI,
augmenting data, and integrating AI with conventional
scientific techniques [17].
II. STAGES OF PHARMACEUTICAL
INNOVATION
Drug discovery is the process through which
scientists/researchers, through extensive modification of the
current elements or by synthesizing new compounds in the
laboratories, develop novel drugs/medicines that are used to
treat a plethora of diseases worldwide.

Fig. 1: Stages for the development of a new drug

Courtesy: https://blog.biobide.com/the-drug-discovery-
process#:~:text=in%20the%20article.,What%20Are%20the%20Four%20Stages%20of%20the%20Drug%20Discovery%20Process,
Clinical%20Phases%2C%20and%20Regulatory%20Approval

A. Early Drug Discovery
This is the earliest phase of the drug development
process. It majorly deals with the prospects of identifying
any potential leads, which by researching and investigation
can be turned into a specific target. Any lead that is chosen
should display a confirmable change by acting upon the
target, which is affected by the disease, and contributes
towards its treatment [3]. This research is more laboratory
extensive and various processes are put to use such as
biochemical assays, animal testing models, cell cultures &
in silico platforms. It also includes many sub-processes
such as target identification and validation, in-vivo/in-vitro
assays, etc, which also facilitate the early identification and
selection of the lead & the target, which are important
aspects in this process [18].
B. Pre-clinical phase
As the name itself suggests, the pre-clinical phase deals
with the results of the processes that were conducted in the
first phase. The substances that were extracted from the
first phase are put through evaluation and are optimized to
their full extent in the laboratories. Further, these
substances at the time of their formation are formed in
minute quantities, to deal with this issue, this phase also
deals with their enhancement of the amount of substance
prepared. It is important to note here that the regulatory
authorities require the testing data of the pre-clinical trials,
to allow any pharmaceutical company to proceed to the
next phase.
C. Clinical Phase
This phase consists of four sub-phases named Phase I,
II, III & IV. The primary focus of this phase is to test the
safety levels and dosage levels that can be safely
administered for its use. In phase I, a small number of
healthy participants are chosen for the trials. [2] The
practice of Good Manufacturing Practice (GMP) must be
followed at all times during the manufacturing of the drug’s
active ingredient [19]. The end of this phase concludes with
the massive testing regime that studies the possible side
effects among a large group of the population and the
results of conclusive trials are forwarded to the regulatory
authorities for final approval.
D. Regulatory Approval
The received data from the clinical trials are thoroughly
analyzed and finally, the highest drug regulatory body of
the particular country grants approval to the drug and
allows its mass production. It should be noted here that the
passing rate of clinical trials or a majority of drugs is at
extremely low levels, thus only one of the hundred
substances tested might be approved at a time.

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Volume 8, Issue 10, October 2023
E. Post Market Monitoring
This phase has the purpose of keeping vigilant eyes on
any possible side effects or adverse long-term effects of any
drug which might have not been discovered during the
clinical trials. Post-market monitoring is crucial to check
and draft responses to the drug within the particular
demographic and is an indispensable security measure.
III. AI AND ML IN VARIOUS SECTORS: A
COMPREHENSIVE OVERVIEW
Artificial intelligence has been gaining ground in
almost every sector in the past decade. While its entry into
the pharmaceutical sector might be recent, it was an
anticipated one. The pharmaceutical sector has been
plagued by low productivity, caused by time-consuming
trials (which sometimes continue for years), handling
massive data bases collections with their processing and
storage & the traditional labor-intensive methodology of
conducting surveys for its forum [12]. As a result, a
framework for computation needs to be developed that
permits the use of the vitality of such data with the goal of
facilitating decision-making and enhancing the odds of
success in the drug development process. Here comes AI
being the savior with its techniques such as machine
learning (ML) and natural language processor that has the
ability to speed up these conventional processes through
multiple degrees. The use of deep learning (DL), an
emerging technology, has become prominent for predicting
the efficacy of drugs for particular conditions. AI's
contribution to various elements of drug discovery, notably
the evaluation of drug toxicity in clinical trial participants
and aiding experts in the production of novel bioactive
chemicals in the lab, mirrors its ascension on the timeline
[3, 12]. Nonetheless, AI also comes with its limitations and
challenges. The most important one is the ethical account,
which requires extensive research to ensure that AI is being
used for its intended reasons. Despite these challenges, AI
is expected to overcome these hurdles and emerge
victorious in our path of drug discovery for various
diseases.
IV. APPLICATIONS OF AI IN DRUG
DISCOVERY
The infusion of Artificial Intelligence (AI) into the
realm of drug discovery has ushered in a transformative era,
marked by enhanced efficiency and profound innovation [1].
This integration addresses the formidable challenges posed
by the colossal chemical space, substantially streamlining
the development of pharmacological compounds. Its critical
applications encompass the identification of hit and lead
compounds, accelerated target validation, and the
optimization of drug structure design.
A. Navigating the Virtual Chemical Space:
The virtual chemical space, a vast landscape of
molecular diversity, offers both opportunities and
challenges. AI emerges as a powerful guide in navigating
this expansive territory. Accessible public resources, [6]
such as ChemBank, PubChem, DrugBank, and ChemDB,
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International Journal of Innovative Science and Research Technology
ISSN No:-2456-2165
provide invaluable insights into potential drug candidates,
making AI an indispensable asset.
B. AI in Drug Screening:
AI's capabilities shine in the predictive aspects of drug
screening. It excels in forecasting physicochemical
properties, biological activity, and potential toxicity [9].
Moreover, AI empowers researchers to model drug-protein
interactions and predict target protein structures. This
holistic approach streamlines drug development, saving
valuable time and resources.
C. Predicting Physicochemical Properties:
AI-driven methods have refined the prediction of vital
physicochemical properties, including solubility, logP, and
intrinsic permeability. These properties significantly impact
a drug's pharmacokinetics and interactions with target
receptors [8]. AI leverages extensive datasets derived from
compound optimization to offer precise predictions.
D. Accurate Protein Structure Prediction:
Precise forecasts of target protein structures are
fundamental to effective drug molecule development. AI,
particularly through advanced deep learning models like
Alpha Fold, delivers highly accurate 3D protein structure
predictions. This profound understanding of drug-protein
interactions fuels the drug design process [7].
E. Enhanced Drug-Protein Interaction Predictions:
The effectiveness of drug molecules hinges on accurate
predictions of drug-protein interactions. AI has
revolutionized our capacity to predict ligand-protein
interactions, thus boosting therapeutic efficacy. Notably, AI
models, such as Support Vector Machine (SVM)
approaches, have catalyzed innovative research, leading to
the discovery of novel compounds and their interactions
with vital targets.
F. Applications of AI in Nanomedicine:
 Nanomedicine, the convergence of AI and
nanotechnology presents exciting prospects for the
diagnosis, treatment, and monitoring of complex
diseases. In this dynamic field, AI-driven nanoparticle-
modified drug delivery techniques elevate the
effectiveness of therapeutic interventions.
 Nanoparticle-Modified Drug Delivery involves AI-
driven computational methods are essential tools in the
domain of nanomedicine. They enable precise creation
of nanosuspensions by meticulously analyzing energy
interactions between drug molecules, a pivotal facet in
developing advanced drug delivery systems. AI also
plays a central role in drug encapsulation within
dendrimers, ensuring drug delivery accuracy.
 The Synergy of AI and Nanotechnology:The
harmonious integration of AI and nanotechnology
signifies a new era in therapeutic innovation. AI-driven
simulations and chemical computations offer elegant
solutions to challenges in formulation development.
This synergy promises more effective treatments and
diagnostic methodologies for a multitude of diseases,
ranging from HIV and cancer to malaria and
inflammatory conditions.
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V. AI TOOLS USED IN DRUG DISCOVERY
Using a Python-based AI system, the DeepChem MLP
model finds a promising candidate for drug discovery.[21]
A program called DeepTox that estimates the toxicity
of 12,000 different medications.[22]
A Python-based system called DeepNeuralNetQSAR
uses computational methods to help identify drugs'
chemical activities.[22]
ORGANIC is a tool for chemical synthesis that aids in
producing compounds with desired qualities[14]
Fig. 2: The pursuit of knowledge through empirical research
VI. METHODOLOGY
The various steps of the drug discovery process have
been greatly improved by AI, particularly machine learning
(ML) and deep learning (DL) algorithms. These
developments have helped with tasks including estimating
chemical attributes using quantum mechanical (QM)
computations, predicting 3D protein structures, designing
new biologically active compounds, resolving the retro-
synthetic process, and more. Virtual screening (VS), one of
the AI techniques, has become an essential tool in the drug
discovery process [17]. Particularly VS can more
economically find potential therapeutic hits for particular
targets than conventional high-throughput screening (HTS).
Structure-based virtual screening (SBVS) and ligand-based
virtual screening (LBVS) are the two basic methods used in
virtual screening. SBVS includes docking compound
libraries onto a target molecule's three-dimensional
structure [10]. However, it has drawbacks including high
computational costs and the requirement to take solvent
effects and protein flexibility into account. In contrast,
LBVS uses the similarity between recognized active
ligands to anticipate new possible molecules. Although it is
quicker than SBVS, choosing the right molecular
descriptors is still necessary.
Due of their rapidity, 2D descriptors are frequently
utilized in LBVS, however they might not fully capture all
ligand conformational features. Surprisingly, 2D
fingerprints have occasionally been found to perform better
than 3D techniques.[13]
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International Journal of Innovative Science and Research Technology
ISSN No:-2456-2165
To forecast the binding affinity of ligands,
PotentialNet uses NNs.[22]
Dexter ML approach to predict compounds that may
respond to biological experiments
Delta Vina Drug-ligand binding affinity scoring
function https://github.com/chengwang88/deltavina
Neural graph signature aids in predicting the
characteristics of new compounds
Protein 3D structures are predicted by AlphaFold
The Chemputer assists in reporting chemical synthesis
procedures in a consistent style.
Quantitative structure-activity relationship (QSAR)
research have employed AI techniques, and tools like
DeepChem have made AI more approachable for
forecasting diverse small-molecule features. Performance
eDespite the advances, using AI in VS campaigns can be
difficult, and tools like DeepChem might need for
knowledge of sophisticated libraries and concepts.
Attempts to democratize AI in drug development have been
motivated by this.
The random matrix discriminant (RMD) algorithm for
ligand-based AI was recently developed by Lee et al. To
determine if a chemical can attach to a target, only a set of
active ligands are necessary. The RMD has demonstrated
potential, leading to the identification of novel molecules.
To make the RMD technique usable by both specialists and
non-experts, PyRMD, a Python implementation, has been
created. This makes large-scale database screening
possible.
Current obstacles to implementing AI: suggestions for
solutions.
Since this data are utilised for the following training
that is given to the system, the success of AI as a whole
hinges on their availability. A corporation may incur
additional fees when accessing data from several database
providers, and the data must also be trustworthy and of
good quality to provide accurate result prediction. Other
obstacles that prevent the full adoption of AI in the
pharmaceutical sector include a lack of qualified personnel
to run AI-based platforms, a lack of funding for small
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businesses, concern that replacing humans with machines
will result in job losses, scepticism about the data produced
by AI, and the black box phenomenon (i.e., how the AI
platform comes to its conclusions) [6].
With time, certain jobs related to medication research,
production, supply chains, clinical trials, and sales will be
automated, but these all fall under the category of "narrow
AI," where AI must be trained using a huge number of data
in order to be fit for a particular task. Therefore, human
involvement is essential for the successful design, creation,
and use of the AI platform. Although AI is already
replacing monotonous professions, leaving room for human
intelligence to be used for more complex insights and
creativity, the worry of unemployment may be unfounded
[19]. However, numerous pharmaceutical businesses have
incorporated AI, and it is anticipated that they will generate
US$2.199 billion in revenue. Through the use of AI-based
pharmaceutical solutions, the pharmaceutical industry
expects to invest more than US $7.20 billion in 300+ deals
by the year 2022 [12]. Organizations in the pharmaceutical
industry require clarity regarding the ability of AI
technology to solve issues after it has been adopted and an
awareness of the achievable goals. To fully utilize the
capabilities of the AI platform, qualified data scientists,
software engineers with a solid understanding of AI
technology, and a clear awareness of the company's
business target and its R&D goal can be developed.
VII. CONCLUSIONS
Artificial Intelligence (AI) has revolutionized various
industries, and the field of drug discovery is no exception.
With the increasing complexity of diseases and the need for
more efficient drug development processes, AI has
emerged as a powerful tool in the search for new drugs. By
utilizing AI algorithms and machine learning techniques,
researchers can analyze vast amounts of data and identify
potential drug candidates with greater accuracy and speed.
One of the main benefits of using AI in drug
discovery is the ability to process and analyze large
datasets. Drug discovery involves screening thousands, if
not millions, of compounds to identify those with
therapeutic potential. AI algorithms can swiftly analyze
these datasets, identifying patterns and correlations that
may not be apparent to human researchers. This enables
scientists to narrow down their search and focus on
compounds that are more likely to be successful, saving
time and resources in the drug development process.
Furthermore, AI can help predict the efficacy and
safety of potential drugs. By analyzing biological and
chemical data, AI algorithms can simulate the interactions
between drugs and their targets, predicting how a drug will
behave in the human body. This allows researchers to
prioritize compounds that are more likely to have a positive
therapeutic effect while minimizing the risk of adverse
reactions.
Another area where AI is making significant
contributions in drug discovery is in the identification of
new targets for diseases. AI algorithms can analyze large-
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International Journal of Innovative Science and Research Technology
ISSN No:-2456-2165
scale genomic and proteomic data to identify novel disease
pathways or potential therapeutic targets. This expands the
scope of drug discovery by uncovering new avenues for
treatment that may not have been previously considered. AI
can be used to design new drugs with specific properties.
Traditional drug discovery methods often involve trial and
error, with researchers testing thousands of compounds in
the hope of finding one that is effective against a particular
disease. This process is time-consuming and expensive. AI
algorithms can help streamline this process by predicting
the effectiveness of various compounds based on their
chemical structure and other properties. By using AI to
narrow down the list of potential drug candidates,
researchers can save time and resources.
In conclusion, AI has become an invaluable tool in the
field of drug discovery. By leveraging its capabilities in
data analysis, prediction modeling, and target identification,
AI is helping researchers accelerate the drug development
process and improve the efficiency and effectiveness of
drug discovery efforts. As technology continues to advance,
AI is poised to play an increasingly vital role in the
development of new drugs to combat complex diseases.
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