Insilico pharmacology for drug discovery by nouman Najmuddin Momin

1. IN SILICO PHARMACOLOGY FOR DRUG DISCOVERY: A SYSTEMATIC
REVIEW ON COMMONLY USED SOFTWARE & ITS APPLICATIONS
Practice School Report
Submitted
In the fulfillment of the Final year B.Pharm (sem VII) requirement as per the pharmacy
council of India, education regulation, 2014
In
EXPERIMENTAL PHARMACOLOGY DEPARTMENT
By
NOUMAN NAJMUDDIN MOMIN
[Bph2019046/73]
Course instructor
MR. ANUP A. PATIL

2. ➢ CONTENT
1. Introduction
2. Objectives or need
3. Benefits
4. Steps in in-silico Drug design & discovery
5. Commonly used software
6. Conclusion

3. ➢ INTRODUCTION
DEFINITION -
❏ The term ‘in silico’ is modern word usually used to
mean experimentation performed by computer & is
related to the more commonly known biological terms in
vivo & in vitro.
❏ In silico pharmacology also known as computational
therapeutic ,computational pharmacology or in cerebro
pharmacology.

4. ❏ More specifically it is define as the use of information in the
creation of computational model for simulations that can be
used to make predictions, suggest hypothesis & ultimately
provide discoveries or advances in medicines &
therapeutics.
This was a pipe dream a decade ago, but it is reality now.

5. ➢ OBJECTIVES -
1. To identify mechanisms of action for further investigation.
2. To predict ADME properties of drug lead at early stages of
drug discovery.
3. To develop predictive model for in vivo biological
response.
4. To fasten the drug discovery process.
5. To minimize the drug discovery cost.
6. To evaluate toxicity of compound at early stages.

6. ➢ BENEFITS
1. The speed of execution
2. The low cost
3. The ability to reduce the use of animals
4. The in silico method accelerate the discovery of potential
new drugs
5. Study ranges from finding of lead compound to
pharmacokinetics & toxicology study.
6. Help for trouble free to handle huge data
7. Improve the accuracy of study results.

7. ➢ STEPS IN IN-SILICO DRUG DESIGN & DISCOVERY-

8. ➢ COMMONLY USED SOFTWARE

9. ➢ SOME EXAMPLES OF SOFTWARE & THEIR
APPLICATION-
1. GOLD (GENETIC OPTIMIZATION FOR LIGAND DOCKING)
● It’s used for protein - ligand docking by using genetic
algorithm
● It's used for binding mode prediction
2. SANJEEVINI
● It's used for drug designing
● It predicts binding affinity
● Prediction of protein-ligand binding affinity

10. 3. GASTROPLUS
● Predict absorption, pharmacokinetics &
pharmacodynamics in human & animals.
● Predict metabolism of drug
4. DDD PLUS
● Software for the in vitro dissolution experiment
● This software provides precise information of
dissolution & disintegration rate.

11. ➢ CONCLUSION
● Software based approaches playing major role in the
drug designing & drug discovery
● Significant advances & application of new softwares
continue to be made in the field of pharmacokinetics
& pharmacodynamics are benefitting the process of
drug discovery.

12. Thank you