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AUTOMATE
D
DRUG
 TOPIC
BREAKDOWN
Our topic is about drug discovery for existing or new diseases
using automated processes like data collection , data analysis

::
and data breakdown with predictive analysis of the Drug
constitution. Even though Technology has developed to a point
where even synthesis is automated but experimentation and
trials are still done in traditional methods. These methods are
time consuming and produce more than 35% of the world’s
waste production.

In this presentation, We will be automating the process of

drug discovery using data implementation and analysis
methods and predictive analysis of the drug. Automated
simulation and synthesis will also be a part of our goal. Our
Main goal is to reduce drug discovery wastage , reduce time
consumed to synthesis a drug.
 DRUG
Drug discovery has a long history and dates back to the early

DISCOVERY
days of human civilization. In those ancient times, treatments
were often discovered by chance or resulted from
observation of nature, typically but not exclusively, using
ingredients extracted from plants/animals, and not just used
for physical remedy but also for spiritual healing. Modern
drug discovery research started to being performed around
the early 1900s.
Six to seven% of global gross domestic product (8.5 to 9 trillion US$) is
spent on healthcare annually and bringing a new medicine to market
costs well over $1 billion and can take up to 14 years . Success in drug
development (defined as phase I clinical trials to drug approval) is very
low across all therapeutic categories worldwide with, for example, 97% of
the cancer drugs failing during clinical trials. This makes investments risky
and inflates the price of approved drugs to compensate for all the failures
.
PROCESSE
S1.Target
:: Identification and Validation: Identifying specific biological targets involved in disease
processes and validating their relevance as potential targets for drug intervention.
2.High-Throughput Screening (HTS): Using automated methods to rapidly test large libraries of
compounds for their ability to interact with target molecules and modulate biological activity.
3.Computational Drug Design: Employing computational methods, such as molecular modeling and
virtual screening, to predict the interactions between small molecules and target proteins, aiding in
the design of new drug candidates.
4.Medicinal Chemistry: Designing, synthesizing, and optimizing chemical compounds with desired
pharmacological properties, such as potency, selectivity, and metabolic stability, through structure-
activity relationship (SAR) studies.
TARGET IDENTIFICATION AND
Target identification and validation are crucial steps in drug discovery, aiming to identify specific biological targets

VALIDATION ::
(such as proteins, enzymes, receptors, etc.) that are implicated in a disease process and validate them as
potential candidates for therapeutic intervention. Artificial Intelligence (AI) plays a significant role in accelerating
and optimizing this process. Here's how AI is utilized in target identification and validation in drug discovery:
1.Data Mining and Analysis: AI algorithms can sift through vast amounts of biological, genetic, and chemical
data to identify potential targets associated with a particular disease. This data may include gene expression
profiles, protein-protein interaction networks, genetic association studies, and more.
2.Machine Learning Models: Machine learning algorithms can be trained on large datasets to predict the
likelihood of certain proteins or genes being viable drug targets based on various parameters such as their
01
biological function, structure, expression levels, etc. These models can prioritize potential targets for further
investigation.
3.Network Pharmacology: AI-driven network analysis can identify relationships between biological entities
such as genes, proteins, and metabolites within cellular networks. This approach helps in understanding the
complex interactions underlying diseases and identifying key nodes that could serve as potential drug targets.
4.Deep Learning for Drug Target Interaction Prediction: 02Deep learning models, such as deep neural networks,
can predict interactions between drug compounds and target proteins based on their molecular structures.
This enables the identification of novel drug-target interactions and the repurposing of existing drugs for new
indications.
5.Structural Biology and Computational Docking: AI techniques, including molecular docking and molecular
dynamics simulations, can predict the binding affinity between drug candidates and target proteins. This
helps in assessing the feasibility and efficacy of potential drug-target interactions.
HIGH-THROUGHPUT SCREENING (HTS)
High-Throughput Screening (HTS) in drug discovery involves the rapid screening of
large chemical libraries to identify compounds with potential therapeutic
activity against a specific biological target or disease phenotype. AI is
increasingly being integrated into HTS workflows to enhance efficiency and
improve the likelihood of identifying promising drug candidates. Here's how AI
is utilized in HTS in drug discovery:
1.Compound Selection: AI algorithms can help prioritize compounds from
large libraries for screening based on predicted properties such as drug-
likeness, chemical diversity, and predicted activity against the target of
interest.
2.Data Analysis: AI techniques, including machine learning and deep
learning, can analyze the large volumes of data generated from HTS
experiments to identify patterns, correlations, and structure-activity
relationships02 that may not be apparent through traditional methods.
3.Hit Identification: AI algorithms can assist in identifying hits—compounds
that show activity against the target of interest—by analyzing screening
data and predicting compounds likely to have biological activity based on
their chemical structures.
4.Hit Optimization: AI-driven computational chemistry approaches can
optimize hit compounds to improve their potency, selectivity, and
pharmacokinetic properties, guiding medicinal chemists in the design of
analogs with improved drug-like properties.
COMPUTATIONAL DRUG
Computational drug design, also known as computer-aided drug design (CADD), involves using

DESIGN
computational methods and algorithms to discover, design, and optimize novel drug candidates. AI
plays a crucial role in various aspects of computational drug design, revolutionizing the process by
making it faster, more efficient, and more precise. Here's how AI is applied in computational drug
design:
1.Molecular Docking and Virtual Screening: AI algorithms, such as machine learning and deep learning,
are employed to predict the binding affinity and mode of interaction between small molecules
(ligands) and target proteins (receptors). Molecular docking simulations and virtual screening
techniques help identify potential drug candidates from large chemical libraries.
2.De Novo Drug Design: AI-driven generative models, including generative adversarial networks (GANs)
and recurrent neural networks (RNNs), can generate novel molecular structures with desired
properties based on a set of predefined criteria. This enables the design of new chemical entities
with improved drug-like properties.
3.QSAR/QSPR Modeling: Quantitative structure-activity relationship (QSAR) and quantitative structure-
property relationship (QSPR) models, powered by AI, predict the biological activity or
physicochemical properties of compounds based on their chemical structures. These models guide
the selection and optimization of lead compounds.
4.Optimization of Chemical Libraries: AI algorithms optimize chemical libraries by selecting
compounds with diverse chemical scaffolds, favorable physicochemical properties, and predicted
biological activity against specific targets. This ensures the efficient exploration of chemical space
during the drug discovery process.
MEDICINAL CHEMISTRY
Medicinal chemistry, the discipline concerned with the design, synthesis, and optimization of

USING AI
biologically active compounds, is increasingly benefiting from the integration of artificial
intelligence (AI) techniques. AI is revolutionizing medicinal chemistry by expediting the drug
discovery process, optimizing compound design, and facilitating the identification of novel
therapeutics. Here's how AI is applied in medicinal chemistry:
1.Compound Design and Optimization: AI algorithms, particularly machine learning and
deep learning models, assist medicinal chemists in designing and optimizing small
molecule drug candidates. These algorithms analyze large datasets of chemical structures
and their corresponding biological activities to predict the potency, selectivity, and ADMET
properties (absorption, distribution, metabolism, excretion, and toxicity) of novel
compounds.
2.De Novo Drug Design: AI-driven generative models enable the generation of novel
molecular structures with desired properties. These models can explore vast chemical
space and propose potential lead compounds with improved drug-like characteristics,
facilitating the discovery of new chemical entities.
3.Structure-Activity Relationship (SAR) Analysis: AI techniques analyze SAR data to elucidate
the relationship between chemical structure and biological activity. By identifying key
structural features associated with potency and selectivity, AI helps guide the rational
design of analogs with enhanced activity profiles.
4.Virtual Screening: AI-powered virtual screening methods prioritize compounds from large
chemical libraries for experimental testing based on their predicted binding affinity to a
target of interest. This approach accelerates lead identification by reducing the number of
compounds requiring synthesis and screening.
 MEET OUR
DISHA B
RA2212701010008
TEAM
Jacob Immanuel C
RA2212701010008
Dinakar Nisank Nukala
RA2212701010033
Jerin Klaudia
RA2212701010026
THANK
YOU