QSAR

Quantitative Structure-Activity Relations

1. Introduction

General Development of a QSAR model
Free Energy Relationships
Training, validating and testing sets
Descriptors and Indicators

2. Historical Development of QSAR models

Hammett’s equations
Free-Wilson’s analysis
Fujita-Ban’s variant
Hantsch’s analysis
Yukawa-Tsuno’s equation
Taft’s equation

3. Validating and accepting criteria for QSAR

4. Classification methods

Lipinsky rule of 5
ADME

6. Tridimensional QSAR (QSAR-3D)

7. Rational Drug Design

Pharmacokinetics
Ligand based vs Structure based design

8. QSAR at Sandoz

9. Introduction to Chemoinformatics

Nomenclature systems in chemoinformatics
1. SMILES / SMARTS
2. InChI / InChIkey

Genetic Algorithms
Artificial Neural Networks

Leave a Comment
Comments (6)

chupvl | July 3, 2011 at 3:15 PM

QSAR at Sandoz – will be very interesting to see the slides. Can You share it with community?

Reply
- joaquinbarroso | July 3, 2011 at 3:34 PM
  
  Hi!
  I would if I had any slides. I teach the old fashioned way with a whiteboard and markers. If I ever become a slide teacher I would be more than glad to share the material with the community. Perhaps in the near future.
  
  Thanks for commenting!
  
  Reply
DalDG (@DaLiinge) | August 17, 2011 at 12:56 AM

So I have a doubt, should I write my comments in english or spanish? , sorry if the question is kinda out of the entry subject, but I really have that doubt. I also wanted to say that it’s great you’ve built this new space on your blog, I haven’t seen it, until now (luckily we only have had one QSAR class). Well, those are my thoughts, Professor Joaquin. -Dalia

Reply
- joaquinbarroso | August 17, 2011 at 2:59 PM
  
  Hi Dalia!
  
  Either language is ok, just please don’t do it in Chinese, Korean or Czech Escribo el blog en inglés para aumentar su alcance y para que de todas partes pueda consultar la gente dudas comunes.
  Muchas gracias por tu comentario y espero que este nuevo espacio te sea de utilidad en nuestra clase. Todas tus sugerencias serán muy bien recibidas!
  
  Saludos y nos vemos en clase
  
  Reply
daliinge | December 8, 2011 at 12:15 AM

Hi again Professor!, just wanted to tell you that a tear almost fell down from my eye when I read your mail (no kidding). I’m really thankful for your words, believe me, -for me- it’s really important to get that kind of feedback, ’cause I’m living a period of time that I may never dreamed of…so my entire self is like white-minded of how to act about all the changes coming. I confess that my mind still can’t process what I’m living, maybe it’s because everything is happening so fast…or maybe is because I don’t want to…hahaha, but words like yours from people like you, make me have more confidence. I know it’s not the end of world, but the beginning of it (of the world, not of the end…hehehe) . Really, thank you for all the support, and please keep teaching the future generations of chemists! :]. Greetings!

PS. I tried to play that ‘Foldit’ game, but I never understood it…hahahaha, maybe is too advanced for me hehehe, so I’ll keep playing ‘Planarity’, I like it better

Reply
- joaquinbarroso | December 9, 2011 at 2:07 PM
  
  Dear Dalia,
  
  It is now I who is touched Thanks for your beautiful words and thanks for posting them here for everyone else to read them. It has been my absolute pleasure being your teacher! I’m proud of you and of all your classmates.
  Don’t get stressed, these are exciting times when a world of possibilities opens up for you and for someone with your talent the options are practically limitless; so relax and enjoy the ride!
  
  Best wishes!!!!
  
  PS Fold.it is cool! (once you figure out how to install it and walk through the tutorials and… and… and… hehehe)
  
  Reply