The document discusses molecular docking and its importance in drug design. Molecular docking is a method used to predict how two molecules, such as a drug and a protein, fit together and interact with one another. It can be used to find potential inhibitors for target proteins and aid in rational drug design. Using molecular docking can help reduce the time and costs associated with new drug discovery by cutting down the research timeline through computer modeling and simulation. It is a key technique in modern computational biology and drug development.

1. Molecular Docking And its
Importance in Drug Design
Presented by:
Aman Chakraborty – VtU10736

2. Contents
Timeline and general introduction.
Introduction
01
To cut down the research timeline and cost
by using computer modelling.
Importance of Molecular Docking
02
Future challenges and perspectives
Future Developments
03

3. Introduction
Timeline and general introduction.

4. Timeline
1980
-
2000
Genome Project,
Protein Docking
1838
The term
“Protein”
Ultracentrifugation, x-
ray, Molecular Biology,
Amino acid, First
Supercomputer
1920
-
1960
Nobel prize in
Chemistry for
multiscale molecular
modelling approaches
2013

5. Bioinformatics:
As an interdisciplinary field of
science, bioinformatics combines biology,
computer science, information engineering,
mathematics and statistics to analyze and
interpret biological data.
01
02
Docking
Molecular Docking
Docking is a method which predicts
the preferred orientation of one
molecule to a second when bound to
each other to form a
stable complex.
What is docking?
It is a process by which two molecules are
put together in 3 Dimension
best ways to put two molecules together
using molecular modelling and computational
chemistry tools.
Molecular docking is a kind
of bioinformatics modelling which involves
the interaction of two or more molecules to
give the stable adduct. Depending upon
binding properties of ligand and target, it
predicts the three-dimensional structure of
any complex.
What is Molecular Docking?

6. Process Of Molecular Docking
Docking used for finding binding modes of protein
with ligands/inhibitors in molecular docking, we attempt to predict
the structure of the intermolecular complex formed between two
or more molecules docking algorithms are able to generate a large
number of possible structures.
Docking Ligands with proteins

7. Importance Of
Molecular Docking
To cut down the research
timeline and cost by using
computer modelling.

8. Importance of Molecular Docking
The path to drug discovery is a long,
challenging & arduous task not to
mention the overburdening finances it
demands. As of 2014, the average cost
of developing a new drug from scratch
was found to be an estimated $2.5
billion, an increase of 145% from the
previous study done by the same
organization in 2003.
The major reasons for this drastic increase in the cost is mainly
attributed to high failure rate of drugs among others.
Understanding of the drug discovery process is important to
handle the challenges faced by the pharma companies in terms of
cost and innovation.
The process of identifying a target, synthesizing an active
compound with suitable characteristics like minimal toxicity, high
bioavailability, cost-effective synthesis, etc., and finally developing
it to introduce in the market is a time-consuming, extremely
complex and risky endeavor.
Problem
1
2

9. Solution using Molecular Docking
Molecular Docking:
A techniques falls under the category of modern computational
Biology
The results of
docking can be
used to find
inhibitors for
specific target
proteins and thus
to design new
drugs.
This helps reducing the
time for new drug
discovery and also helps
showing ligand-receptor
interaction.
It is gaining
importance as the
number of proteins
whose structure in
known increases.
It is the key to
rational drug
design

10. Application of Molecular Docking
Docking can be used to predict in where and
in which relative information
Drug Discovery
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Application
Major applications

11. Future Developments
Future challenges and perspectives

12. Future Directions
Computational medicinal
methods, can contribute its
unique role in achieving the
task of examining the
interaction of all existing
natural products with all
possible targets and
establishing their rational
use.
Accordingly, there is
currently a rising demand
for the discovery and
implementation of novel
informatics solutions.
Pharmaceutical history
indicated that natural
products provided a large
number of drugs to the
market. But, even for the
currently used drug targets,
available natural products
have not been tested
completely.
The drug discovery
informatics market is
estimated to grow from 1.5
billion in 2016 to 2.84
billion by 2022 and may
continue expanding.

13. Thank You

14. • Molecular Docking in Modern Drug Discovery: Principles and Recent Applications
https://www.intechopen.com/online-first/molecular-docking-in-modern-drug-discovery-principles-and-recent-
applications
• Past, Present, and Future of Molecular Docking
https://www.intechopen.com/online-first/past-present-and-future-of-molecular-docking
• Molecular Docking
https://www.slideshare.net/SaramitaDeChakravart/molecular-docking
• Basic Bioinformatics- S. Ignacimuthu, S.j.
• Google
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II. https://www.google.com/search?q=importance+of+molecular+docking&sxsrf=ACYBGNTyzj3r3_4OgVhUwGoVm8P6
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mgrc=j4anYoE4ZLnMZM:
III. Molecular Docking and Structure-Based Drug Design Strategies
Molécules 2015, 20(7), 13384-13421; https://doi.org/10.3390/molecules200713384
References