CCL: Structure and property

[Joaquin Barroso Flores <joaco_barroso[a]yahoo.com>]

Deer Neeraj

Antonio is right, you have to dive deep into QSAR and there is plenty of info in the CCL archives. BUT when Antonio says:
"... calculate any property  you can think of [...] and checking wether there are any correlation..."
you have to beware that a correlation does not necessarily establish a causality (wearing a particular color wont increase risk of heart failure in humans although you can certainly inquire what is the color most often worn by people with heart attacks)

Best wishes

======================================================

Dr. Joaquin Barroso-Flores, Ph. D.
-> http://joaquinbarroso.wordpress.com

Centro Conjunto de Investigacion en Quimica Sustentable
Instituto de Quimica
UNAM
jbarroso"a"unam.mx
joaquin.barroso''a''gmail.com

"Blogastronomía": http://joaquinbarroso.blogspot.com
=======================================================

---

De: Antonio Chana achana _ iqfr.csic.es <owner-chemistry_._ccl.net>
Para: "Flores, Joaquin Barroso " <joaco_barroso_._yahoo.com>
Enviado: jueves, 11 de noviembre, 2010 10:05:53
Asunto: CCL: Structure and property


Sent to CCL by: Antonio Chana [achana ~ iqfr.csic.es]
Dear Neeraj,

that's actually the underlying idea of any SAR or -getting quantitative- QSAR study. Basically you must calculate any property  you can think of (in your case usingDFT, although why being so close minded?), and checking wether there are any correlation between the  properties you obtained and the bioactivity.

So the answer is yes, you can do it. Inet is plenty of information about such approaches.

Regards,

Antonio



El 11/11/2010 16:18, neeraj misra neerajmisra^hotmail.com escribió:
> Sent to CCL by: "neeraj  misra" [neerajmisra]=[hotmail.com]
> DEAR CCLER'S
>              I AM WORKING ON TWO ANALOGUES OF A BIOMOLECULE, AND I WONDER HOW TO RELATE/CALCULATE THE STRUCTURAL PROPERTIES(USING DFT) WITH ITS BIOACTIVITY.CAN THE BIOACTIVITY BE RELATED/INTERPRETED IN TERMS OF RESULTS OBTAINED BY QUANTUM CHEMICAL CALCULATIONS(DFT).ANY SUGGESTION IN THIS REGARD WOULD BE GREATLY APPRECIATED.
>
> REGARDS
> NEERAJ>
>
>



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