Category Archives: ELECTIVE COURSE-Computer Aided Drug Design

CADD (extra-optional) assignment on drug modification

Each (one) student (no groups)

 Have to Choose any drug that works on a well-known receptor and perform the BIO-ISOSTERISM rules -you studied-to produce a new drug with binding affinity more than the original drug.

-Use chemsketch to modify your drug 

-Use PyRx to compare the binding affinities of both drugs

You have to submit all the data screenshots 

Important note: Any similarity between two assignments will cancel both of them 

CADD assignment-2

Computer-Aided Drug Design assignment-2

A group of 8 students have to choose one enzyme from the following table;and

From protein data bank (PDB) :

1- Extract the chosen receptor and download your receptor in “.pdb format” 

N.B: Print the first page of the downloaded format to ensure your downloading 

2- Display the 2D and 3D interaction between ligand and receptor

3- Show the bonds between the ligand and the receptor 

4-  Draw the ligand and display its 3D structure using ChesmSKetch program and submit it with the assignment 

“Print screenshot of the drawings “

N.B: Submit the results with screenshots from the pdb site and chemsketch

Deadline : Thursday  22/11/2018


Receptors Ligands
  1. Cyclooxygenase-II 
2. Beta receptor Propranolol
3. Histamine receptor  Ranitidine 
4. Hiv protease Indinavir
5. Xanthine oxidase Allopurinol
6. Carbonic anhydrase Acetozolamide
7. Alpha 1 receptor  Prazocin
8. ACE Enalapril
9. Thymidylate synthetase 5-fluorouracil
10. HMG-coa reductase Simvastatin
11. Mu receptor Morphine
12. 5-alpha reductase  Finasteride
13. Adenosine deaminase Pentostatin
14. Topoisomerase ii Etoposide
15. Aromatase Anastrozole
16. Adenylsuccinate synthetase 6- mercaptopurine 
17. Acetylcholine esterase Neostigmine
18. Phosphodiesterase V Sildenafil
19. Monoamine oxidase  Moclobemide
20. Neuroamidase Oseltamivir

Computer-Aided Drug Design assignment



A group of THREE students have to:

Select three drug classes that work on a specific receptor like( COX,HIV protease, HMG reductase, ACE…………)

-Choose minimum 2 drugs under each class and draw them using ChemSketch program 

-Display 2D and 3D structure of the drugs 

-Mention the name of the receptor 

-Submit the assignment printed

Deadline sunday 28/10/2018

Note: Please sign each paper with your name written by the program.