From owner-chemistry@ccl.net Fri Nov 12 00:47:00 2010 From: "Joaquin Barroso Flores joaco_barroso!A!yahoo.com" To: CCL Subject: CCL: Structure and property Message-Id: <-43150-101111180049-19603-qcQqvXOXLkucMGqhMnWLkw|a|server.ccl.net> X-Original-From: Joaquin Barroso Flores Content-Type: multipart/alternative; boundary="0-995048478-1289516442=:94486" Date: Thu, 11 Nov 2010 15:00:42 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Joaquin Barroso Flores [joaco_barroso=-=yahoo.com] --0-995048478-1289516442=:94486 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Deer Neeraj=0A=0AAntonio is right, you have to dive deep into QSAR and ther= e is plenty of info in =0Athe CCL archives. BUT when Antonio says:=0A"... c= alculate any property you can think of [...] and checking wether there =0A= are any correlation..."=0Ayou have to beware that a correlation does not n= ecessarily establish a causality =0A(wearing a particular color wont increa= se risk of heart failure in humans =0Aalthough you can certainly inquire wh= at is the color most often worn by people =0Awith heart attacks)=0A=0ABest = wishes=0A=0A=0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=0ADr. Joaquin Barroso-Flores, Ph. D.=0A-> http:= //joaquinbarroso.wordpress.com=0A=0ACentro Conjunto de Investigacion en Qui= mica Sustentable=0AInstituto de Quimica=0AUNAM=0Ajbarroso"a"unam.mx=0Ajoaqu= in.barroso''a''gmail.com =0A=0A=0A"Blogastronom=EDa": http://joaquinbarroso= .blogspot.com =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A=0A=0A=0A=0A___________________________= _____=0ADe: Antonio Chana achana _ iqfr.csic.es = =0APara: "Flores, Joaquin Barroso " =0AEnv= iado: jueves, 11 de noviembre, 2010 10:05:53=0AAsunto: CCL: Structure and p= roperty=0A=0A=0ASent to CCL by: Antonio Chana [achana ~ iqfr.csic.es]=0ADea= r Neeraj,=0A=0Athat's actually the underlying idea of any SAR or -getting q= uantitative- QSAR =0Astudy. Basically you must calculate any property you = can think of (in your case =0AusingDFT, although why being so close minded?= ), and checking wether there are =0Aany correlation between the properties= you obtained and the bioactivity.=0A=0ASo the answer is yes, you can do it= . Inet is plenty of information about such =0Aapproaches.=0A=0ARegards,=0A= =0AAntonio=0A=0A=0A=0AEl 11/11/2010 16:18, neeraj misra neerajmisra^hotmail= .com escribi=F3:=0A> Sent to CCL by: "neeraj misra" [neerajmisra]=3D[hotma= il.com]=0A> DEAR CCLER'S=0A> I AM WORKING ON TWO ANALOGUES OF= A BIOMOLECULE, AND I WONDER HOW =0A>TO RELATE/CALCULATE THE STRUCTURAL PRO= PERTIES(USING DFT) WITH ITS =0A>BIOACTIVITY.CAN THE BIOACTIVITY BE RELATED/= INTERPRETED IN TERMS OF RESULTS =0A>OBTAINED BY QUANTUM CHEMICAL CALCULATIO= NS(DFT).ANY SUGGESTION IN THIS REGARD =0A>WOULD BE GREATLY APPRECIATED.=0A>= =0A> REGARDS=0A> NEERAJ>=0A> =0A> =0A=0A=0A=0A-=3D This is automatically a= dded to each message by the mailing script =3D-=0ATo recover the email addr= ess of the author of the message, please change=0Athe strange characters on= the top line to the _._ sign. You can also=0Alook up the X-Original-From: li= ne in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY_._ccl.net or use= :=0A=0A=0AE-mail to admi= nistrators: CHEMISTRY-REQUEST_._ccl.net or use=0A http://www.ccl.net/cgi-b= in/ccl/send_ccl_message=0A=0Ahttp://www.ccl.net= /chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http://= www.ccl.net=0A=0AConferences: =0Ahttp://server= .ccl.net/chemistry/announcements/conferences/=0A=0ASearch Messages: http://= www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from = CCL with 5.7.1 error, check:=0A=0A=0ARTF= I: http://www.ccl.net/chemistry/aboutccl/instructions/=0A=0A=0A --0-995048478-1289516442=:94486 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Deer Neeraj

Antonio is right, you have to dive deep int= o QSAR and there is plenty of info in the CCL archives. BUT when Antonio sa= ys:
"... calculate any property  you can think of [...] and checkin= g wether there are any =0Acorrelation..."
you have to beware that a corr= elation does not necessarily establish a causality (wearing a particular co= lor wont increase risk of heart failure in humans although you can certainl= y inquire what is the color most often worn by people with heart attacks)
Best wishes

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Dr. Joaquin Barroso-Flo= res, Ph. D.
-> http://joaquinbarroso.wordpress.com

Cen= tro Conjunto de Investigacion en Quimica Sustentable
Instituto de Quimic= a
UNAM
jbarroso"a"unam.mx
joaquin.barroso''a''gmail.com

"Blogastronom=EDa": http://joaquinbarroso.blogspot.com
=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D


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,

th= at's actually the underlying idea of any SAR or -getting quantitative- QSAR= study. Basically you must calculate any property  you can think of (i= n your case usingDFT, although why being so close minded?), and checking we= ther there are any correlation between the  properties you obtained an= d the bioactivity.

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

Regards,

Antonio

<= br>
El 11/11/2010 16:18, neeraj misra neerajmisra^hotmail.com escribi=F3= :
> Sent to CCL by: "neeraj  misra" [neerajmisra]=3D[hotmail.com= ]
> DEAR CCLER'S
>            &nb= sp; I AM WORKING ON TWO ANALOGUES OF A BIOMOLECULE, AND I WONDER HOW TO RE= LATE/CALCULATE THE STRUCTURAL PROPERTIES(USING DFT) WITH ITS BIOACTIVITY.CA= N THE BIOACTIVITY BE RELATED/INTERPRETED IN TERMS OF RESULTS OBTAINED BY QU= ANTUM CHEMICAL CALCULATIONS(DFT).ANY SUGGESTION IN THIS REGARD WOULD BE GRE= ATLY APPRECIATED.
>
> REGARDS
> NEERAJ>
>
&= gt;



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