The document discusses Computer-Assisted Drug Design (CADD), detailing its methods and objectives in facilitating drug discovery and development through computational techniques. CADD aims to optimize lead compounds and streamline the drug development process, emphasizing safety, efficiency, and cost-effectiveness. It covers various types of drug design, stages of drug development, and highlights the importance of integrating modern technologies like artificial intelligence in the pharmaceutical industry.

1. Submitted to:
Ms.P.Mala
Assistant Professor
Department of Biotechnology
Periyar Maniammai University of
Science & Technology
COMPUTIONAL BIOLOGY
Topic: Computer Assisted Drug Design
and Drug Development
Present by:
K.Praveena
123011356016
M.Sc Biotechnology
II-Year
YBT303

2. INTRODUCTION
• CADD(computer assisted drug design)represents computational methods and
resources that are used to facilitate the design and discovery of new therapeutic
solution.
Drug design with the help of computers may be used at any of the following
stages of drug design:
• Hit identification using virtual screening(structure or ligand based design)
• Hit –to-lead optimization of affinity and selectivity(structure based design,QSAR)
• Lead optimization : optimization of other pharmaceutical properties while
maintaining affinity.

3. OBJECTIVE OF CADD
• Random screening against disease assays
• Natural products ,synthetic chemicals
• Rational drug design and testing
• Speed –up screening process
• Efficient screening
• De novo design
• Integration of testing into design process
• Fail drugs fast

4. ROLE OF CADD
• The target of computer assisted drug design is not to find the ideal drug but to
identify and optimize lead compounds and save some experiments.
• The parameters expected from a drug are;
1.Safety
2.Efficiency
3.Stability
4.Solubility
5.Synthetic viability
6.Novelty

5. TYPES OF DRUG DESIGN:
• There are two types of drug design
1.LIGAND BASED DRUG DESIGN:
LBDD is a drug discovery approach that uses information about molecules that
bind to a biological target to find compounds with the desired biological activity.
LBDD is a drug discovery approach based on knowledge of molecule with
biological activity.
LBDD refers to drug discovery efforts in absence of any target structures and in
presence of chemical structures known to modulates the target.

6. 2.STRUCTURE BASED DRUG DESIGN:
Design and optimization of the chemical structure of a drug based on the structure
of its biological target.
Structure –Based Drug Design is a computational approach to designing drugs
that utilizes the three-dimensional structure of a target protein or receptor.
Relies on knowledge of the three dimensional structure of the biological target
obtained through:
1.X-ray crystallography
2.Nuclear Magnetic Resonance (NMR)spectroscopy.

7. METHODS OF CADD:
• VIRTUAL SCREENING:
The first method is identification of new ligands for a given receptor by
searching large databases of 3D structure of small molecules to find those fitting
the binding pocket of the receptor using fast approximate docking programs.
• DE NOVO DESIGN OF NEW LIGANDS:
In this method ,ligand molecules are built up within the constraints of the
binding pocket by assembling small pieces in a stepwise manner. These pieces can
be either individual atoms or molecular fragments. The key advantage of such a
method is that novel structures can be suggested.
• OPTIMIZATION OF KNOWN LIGANDS:
By evaluating proposed analogs within the binding cavity.

8. STEPS IN CADD:
• Target identification
• Target validation
• Lead identification
• Lead optimization
• Docking
• Pre clinical trials
• Clinical trails

9. ADVANTAGES OF CADD
• Time
• Cost
• Accuracy
• Information about the disease
• Screening is reduce
• Database screening
• Less manpower is required

10. DRUG DEVELOPMENT
• Drug development is the process of bringing a new pharmaceutical drug to the
market once a lead compound had been identified through the process of drug
discovery.
• Drug development is a term used to define the entire process of bringing a new
drug or devices to market.
• Drug development is the process of discovering, designing, and testing new drugs
to treat diseases or medical conditions.
• The process of discovering, designing, testing, and approving a new
pharmaceutical drug or therapy to treat a specific disease or medical condition.

11. STAGES OF DRUG DEVELOPMENT
• Any drug development process must proceed through several stages in order to
produce a produce a product that is safe,efficacious,and has passed all regulatory
requirements.
Detailed stages of Drug Development
• Discovery
• Product Characterization
• Formulation ,delivery,packaging development
• Pharmacokinetics and drug disposition
• Preclinical toxicology testing and IND application
• Bioanalytical testing
• Clinical trials

12. PHASES OF DRUG DEVELOPMENT
• Drug discovery and drug development
• Preclinical research
• Clinical research
• FDA review
• Post market safety monitoring’s

13. DRUG DEVELOPMENT PROCESS
• Discovery
• Preclinical Development
• Clinical Development (Phase 1-3)
• Regulatory Approval
• Marketing and Sales

14. DRUG DEVELOPMENT TOOLS
• Computational Modeling
• Molecular Biology
• High-Throughput Screening (HTS)
• Structure-Based Drug Design (SBDD)
• Artificial Intelligence (AI) and Machine Learning (ML)

15. IMPORTANCES OF DRUG DEVELOPMENT
• Safety assessment
• Risk assessment
• Preclinical testing
• Regulatory compliance
• Post –marketing surveillance

16. CONCULSION
• Computer-Assisted Drug Design (CADD) has revolutionized the pharmaceutical
industry by streamlining the drug discovery and development process, improving
efficacy, and reducing costs.
• Computer assisted drug design can speed up the process, reduce surprises and
predict the properties, thereby reduce the cost of R&D.
• . CADD can assist researchers studying interactions between drugs and receptors.
We believe this review will be helpful for better understanding of CADD and its
applications towards the discovery of new drug candidates against various fatal
NDs.

17. • Drug development is a complex, lengthy, and costly process that plays a vital role
in improving public health, advancing scientific knowledge, and driving economic
growth.
• Drug development comprises all the activities involved in transforming a
compound from drug candidate (the end-product of the discovery phase) to a
product approved for marketing by the appropriate regulatory authorities.
• Drug discovery aims to select proper targets and drug candidates to address unmet
clinical needs. The end-to-end drug discovery process includes all stages of drug
discovery from target identification to drug candidate selection.

18. MCQ
1.What is the full form of CADD?
A) Computer-Aided Drug Design
B) Computer-Assisted Data Development
C) Computer-Aided Disease Diagnosis
D) Computer-Assisted Drug Design
2. What is the primary goal of Computer-Assisted Drug Design (CADD)?
A)To synthesize new compounds
B)To predict protein-ligand interactions
C) To optimize pharmacokinetics
D)To identify new drug targets

19. 3. Which phase of drug development involves computer simulations?
A)Preclinical phase
B)Clinical phase
C) Discovery phase
D) Regulatory phase
4. Which software is commonly used for molecular docking in CADD?
A)AutoDock
B) MOE
C)Glide
D) All of the above
5. Which technique is used for predicting protein-ligand interactions?
A)Molecular docking
B) Molecular dynamics simulations
C) QSAR
D) Pharmacophore modeling

20. ANSWER FOR MCQ
1.A
2.B
3.C
4.D
5.A

21. REFRENCE
• https://www.slideshare.net/slideshow/computer-aided-drug-designcadd/730250
97
• https://www.criver.com/products-services/discovery-services/chemistry/comput
er-aided-drug-design
• https://www.google.co.in/books/edition/Computer_Aided_Drug_Design/xTkC
EAAAQBAJ?hl=en&gbpv=1&dq=computer+aided+drug+design&printsec=fr
ontcover
• https://www.google.co.in/books/edition/New_Drug_Development/IcvY3J_2Qi
QC?hl=en&gbpv=1&dq=drug+DEVELOPMENT&printsec=frontcover

22. • https://www.slideshare.net/slideshow/drug-development-process-146285522/1462
85522
• https://www.fda.gov/patients/learn-about-drug-and-device-approvals/drug-develo
pment-process
.
• Kapetanovic IM. Computer-aided drug discovery and development (CADDD): in
silico-chemico-biological approach. Chem Biol Interact. 2008 Jan 30;171(2):165-
76.

23. THANK YOU