From owner-chemistry@ccl.net Sat Jan 15 01:43:00 2011 From: "Sahan Thanthiriwatte sahanchem(~)gmail.com" To: CCL Subject: CCL:G: How to calculate Hyperpolarizability using G03 Message-Id: <-43638-110112173155-31645-/fsl0ai0OwPl1b9TgENvhA!^!server.ccl.net> X-Original-From: Sahan Thanthiriwatte Content-Type: multipart/alternative; boundary=0016e658798cda61240499adc3d3 Date: Wed, 12 Jan 2011 16:31:21 -0600 MIME-Version: 1.0 Sent to CCL by: Sahan Thanthiriwatte [sahanchem[a]gmail.com] --0016e658798cda61240499adc3d3 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi Veerpandian, First hyperpolarizability (Beta) is a third rank tensor that can be described by a 3x3x3 matrix. The 27 components of the 3D matrix can be reduced to 10 components due to the Kleinman symmetry. It can be given in the lower tetrahedral format. It is obvious that the lower part of the 3x3x= 3 matrix (cube) is a tetrahedral. you can exploit #P and POLAR keywords to compute hyperpolarizability in Gaussian. For an example: =91#P B3LYP/6-31G** POLAR gives you the 10 components of lo= wer tetrahedral tensor. The 10 components of this tensor is Bxxx, Bxxy, Bxyy, Byyy, Bxxz, Bxyz, Byyz, Bxzz, Byzz, and Bzzz; respectively. The the total hyperpolarizability (Btot) can be calculated using following equations. 1) The components of beta can be calculated using the following equation B_i =3D B_iii + 1/3 sum (B_ijj+B_jij+B_ijj) i =3D x,y,z Using the x, y and z components of B, the magnitude of the first hyperpolarizability tensor can be calculated. B_tot =3D (Bx^2+By^2+Bz^2)^1/2 The complete equation for calculating the magnitude of B from Gaussian output is given as follows. b_tot =3D {(b_xxx+b_xyy+b_xzz)^2+(b_yyy+b_yzz+yxx)^2+(b_zzz+b_zxx+b_zyy)^2}^1/2 Since the values of the first hyperpolarizability tensors of the output fil= e of Gaussian are reported in atomic units (a.u.), the calculated values should be converted into electrostatic units (1 a.u. =3D 8.6393x10^-33 esu)= . you can find more details form J. Mol. Struc. (Theochem) y2002,v617,pp169=96175 http://dx.doi.org/10.1016/S0166-1280(02)00419-0 Regards, -Sahan- /*---------------------------*/ K. Sahan Thanthiriwatte, Ph.D. Center for Computational Molecular Science & Technology, School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta, GA 30332 Tel: 404-496-8244, Fax: 404-894-7452 On Mon, Jan 10, 2011 at 4:52 AM, veera pandian ponnuchamy veera.pandi33[a] gmail.com wrote: > > Sent to CCL by: "veera pandian ponnuchamy" [veera.pandi33(_)gmail.com] > I am a beginner in computational chemistry doing my M.Sc project on prediction of hyperpolarizability of organic molecule using Gaussian 03/09. When I use polar=3Denonly in the route section, the program completed successfully. I dont know which value I have to take from the output to get the hyperpolarizability? Whether my keyword is right or wrong? Any suggestions will be helpful > > Thanks in advance. > > By > Veerpandian.P > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0016e658798cda61240499adc3d3 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi Veerpandian,

First hyperpolarizability (Beta) is a third rank ten= sor that can be described by a 3x3x3 matrix. The 27 components of the 3D ma= trix can be reduced to 10 components due to the Kleinman symmetry. It can b= e given in the lower tetrahedral format. It is obvious that the lower part = of the 3x3x3 matrix (cube) is a tetrahedral.

you can exploit #P and POLAR keywords to compute hyperpolarizability in= Gaussian.

For an example: =91#P B3LYP/6-31G** POLAR gives you the = 10 components of lower tetrahedral tensor. The 10 components of this tensor= is Bxxx, Bxxy, Bxyy, Byyy, Bxxz, Bxyz, Byyz, Bxzz, Byzz, and Bzzz; respect= ively.

The the total hyperpolarizability (Btot) can be calculated using follow= ing equations.

1) The components of beta can be calculated using th= e following equation

B_i =3D B_iii + 1/3 sum (B_ijj+B_jij+B_ijj) =A0= i =3D x,y,z

Using the x, y and z components of B, the magnitude of the first hyperp= olarizability tensor can be calculated.

B_tot =3D (Bx^2+By^2+Bz^2)^1= /2

The complete equation for calculating the magnitude of B from Gau= ssian output is given as follows.

b_tot =3D {(b_xxx+b_xyy+b_xzz)^2+(b_yyy+b_yzz+yxx)^2+(b_zzz+b_zxx+b_zyy= )^2}^1/2

Since the values of the first hyperpolarizability tensors o= f the output file of Gaussian are reported in atomic units (a.u.), the calc= ulated values should be converted into electrostatic units (1 a.u. =3D 8.63= 93x10^-33 esu).

you can find more details form
J. Mol. Struc. (Theochem) y2002,v617= ,pp169=96175
http://dx.doi.org/10.1016/S0166-1280(02)00419-0

Regards,
-Sa= han-

/*---------------------------*/
K. Sahan Thanthiriwatte, Ph.D.
Ce= nter for Computational Molecular Science & Technology,
School of Che= mistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 3= 0332
Tel: 404-496-8244, Fax: 404-894-7452


On Mon, Jan 10, 2011 at 4:5= 2 AM, veera pandian ponnuchamy veera.pandi33[a]gmail.com <owner-chemist= ry]^[ccl.net> wrote:
>
> Sent to CCL by: "veera pandian ponnuchamy" [veera.pa= ndi33(_)gmail.com]
> I am a beginner= in computational chemistry doing my M.Sc project on prediction of hyperpol= arizability of organic molecule using Gaussian 03/09. When I use polar=3Den= only in the route section, the program completed successfully. I dont know = which value I have to take from the output to get the hyperpolarizability? = Whether my keyword is right or wrong? Any suggestions will be helpful
>
> Thanks in advance.
>
> By
> Veerpandian.P>
>
>
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--0016e658798cda61240499adc3d3-- From owner-chemistry@ccl.net Sat Jan 15 02:18:00 2011 From: "WU Yanbin wuyb02[a]gmail.com" To: CCL Subject: CCL: Reproducing Benzene-water CCSD/CBS interaction energy using MP2 method Message-Id: <-43639-110114184024-12350-GOXA3ISrB5qHh56l2IqFAg::server.ccl.net> X-Original-From: WU Yanbin Content-Type: multipart/alternative; boundary=0016e6daa93a72f15f0499d6f446 Date: Fri, 14 Jan 2011 17:40:10 -0600 MIME-Version: 1.0 Sent to CCL by: WU Yanbin [wuyb02]-[gmail.com] --0016e6daa93a72f15f0499d6f446 Content-Type: text/plain; charset=ISO-8859-1 Dear all, I have some questions regarding reproducing benzene-water binding energy using MP2 method. The benzene-water binding energy computed using CCSD extrapolated to complete basis set (CBS) limit is around 3.28-3.37kal/mol by referring to Zhao, Y.; Tishchenoko, O.; Truhlar, D. G.* J. Phys. Chem. B **2005*, *109*, 1946-19051. and Jrecka, P.; Sponer, J.; Cerny, J.; Hobza, P. *Phys. Chem. Chem. Phys*. *2006*, *8*, 1985-1993) It is argued that MP2 method with media basis set can obtain the CCSD/CBS binding energy due to the cancellation of the overestimation of MP2 method and basis set incompleteness error. Relatively small basis set, such as 6-31G(d,p), is preferred, since later the same basis set would be used for larger system and benzene-water interaction is only a benchmark calculation. Some people used 6-31G(d=0.25) basis set (the exponent coefficient for d orbital is changed from 0.8 to 0.25), which is as efficient as 6-31G(d,p) and gives closer result compared to CCSD/CBS. I tried this basis and the computed binding energy is around 2.7kcal/mol. Can anyone recommend other basis set I can try? And If I want to improve 6-31G(d=0.25) to 6-311G(d=???), what would the exponent coefficient to be? Any paper to recommend? Any suggestion is appreciated. Best, Yanbin --0016e6daa93a72f15f0499d6f446 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear all,

I have some questions regarding reproducing benzene-water = binding energy using MP2 method.

The benzene-water binding energy co= mputed using CCSD extrapolated to complete basis set (CBS) limit is around = 3.28-3.37kal/mol by referring to Zhao, Y.; Tishchenoko, O.; Truhlar, D. G.<= i> J. Phys. Chem. B 2005, 109, 1946-19051. and Jrecka, P.= ; Sponer, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985-1993)

It is argued that MP2 method with media basis set can obtain the CCSD/C= BS binding energy due to the cancellation of the overestimation of MP2 meth= od and basis set incompleteness error.
Relatively small basis set, such = as 6-31G(d,p), is preferred, since later the same basis set would be used f= or larger system and benzene-water interaction is only a benchmark calculat= ion.
Some people used 6-31G(d=3D0.25) basis set (the exponent coefficient for d = orbital is changed from 0.8 to 0.25), which is as efficient as 6-31G(d,p) a= nd gives closer result compared to CCSD/CBS. I tried this basis and the com= puted binding energy is around 2.7kcal/mol.

Can anyone recommend other basis set I can try?
And If I want to imp= rove 6-31G(d=3D0.25) to 6-311G(d=3D???), what would the exponent coefficien= t to be? Any paper to recommend?

Any suggestion is appreciated.
<= br> Best,
Yanbin
--0016e6daa93a72f15f0499d6f446-- From owner-chemistry@ccl.net Sat Jan 15 02:53:00 2011 From: "baljinder baljinder7[a]gmail.com" To: CCL Subject: CCL:G: MESP Message-Id: <-43640-110115001123-24099-DqdveY7D7AWtyZekbSnvtA]~[server.ccl.net> X-Original-From: baljinder Content-Type: multipart/alternative; boundary=000e0cd5ccaa44ec620499db9466 Date: Sat, 15 Jan 2011 10:41:11 +0530 MIME-Version: 1.0 Sent to CCL by: baljinder [baljinder7=-=gmail.com] --000e0cd5ccaa44ec620499db9466 Content-Type: text/plain; charset=ISO-8859-1 Dear all, Kindly suggest me how to study potential energy surface (MESP) of a molecule using gaussian03 . Thanks in advance. --000e0cd5ccaa44ec620499db9466 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear all,
Kindly suggest me how=A0=A0to study potential energy surface (MESP)=A0= of a=A0molecule using gaussian03 .
=A0
Thanks in advance.
=A0
=A0
=A0
=A0
--000e0cd5ccaa44ec620499db9466-- From owner-chemistry@ccl.net Sat Jan 15 15:24:01 2011 From: "MACIEJ JANICKI asia595%poczta.onet.pl" To: CCL Subject: CCL:G: OPTIMIZATION OF LARGE COMPUND Message-Id: <-43641-110115141916-28356-H6EdebuzLA16BOgi+aSimw * server.ccl.net> X-Original-From: "MACIEJ JANICKI" Date: Sat, 15 Jan 2011 14:19:14 -0500 Sent to CCL by: "MACIEJ JANICKI" [asia595^poczta.onet.pl] HELLO i have a problem with optimization of side chain of palitaksel(taxol)(49 atoms) i have an optimal structure of this compound in B3lYP/6-31++G** and also in B3LYP/cc-pVDZ now i want to optimize in B3LYP/aug-cc-pVDZ in standard optimization will appear a erorr Convergence criterion not met. SCF Done: E(RB3LYP) = -1169.89227230 A.U. after 129 cycles Convg = 0.1554D-06 -V/T = 2.0065 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/gaussian/g09/l502.exe at Sat Jan 15 10:27:39 2011. when i use as start geometry from B3LYP/cc-pVDZ and also B3lYP/6-31++G** i use in route section options like SCF=qc and also increase number of cycles SCF=(MaxCycle=1000) and also error what do you think about this??? What should i do to finish my optimization at b3lyp/aug-cc-pVDZ??? with kind regards maciej from poland From owner-chemistry@ccl.net Sat Jan 15 15:59:00 2011 From: "Esteban Gabriel Vega Hissi egvega . gmail.com" To: CCL Subject: CCL:G: OPTIMIZATION OF LARGE COMPUND Message-Id: <-43642-110115153500-983-XBT8h2NpYnYvnOzPtFlqxA(!)server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=485b393ab8653707480499e87b40 Date: Sat, 15 Jan 2011 17:34:25 -0300 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega-#-gmail.com] --485b393ab8653707480499e87b40 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, the error is because SCF didn't converge and maximum number of cycles achived. Try SCF=3Dmaxcyle=3D800 (or any number bigger than default). If SC= F did not converge within the new maxcycle number, try SCF=3Dqc, It is slower but works fine with some dificult cases. Read more about this keywords usage at= : http://www.gaussian.com/g_tech/g_ur/k_scf.htm hope this help Esteban Gabriel Vega Hissi Dpto. de Qu=EDmica Universidad Nacional de San Luis Argentina On Sat, Jan 15, 2011 at 4:19 PM, MACIEJ JANICKI asia595%poczta.onet.pl < owner-chemistry[-]ccl.net> wrote: > > Sent to CCL by: "MACIEJ JANICKI" [asia595^poczta.onet.pl] > HELLO > i have a problem with optimization of side chain of palitaksel(taxol)(49 > atoms) > i have an optimal structure of this compound in B3lYP/6-31++G** and also = in > B3LYP/cc-pVDZ now i want to optimize in B3LYP/aug-cc-pVDZ in standard > optimization will appear a erorr > > Convergence criterion not met. > SCF Done: E(RB3LYP) =3D -1169.89227230 A.U. after 129 cycles > Convg =3D 0.1554D-06 -V/T =3D 2.0065 > Convergence failure -- run terminated. > Error termination via Lnk1e in /opt/gaussian/g09/l502.exe at Sat Jan 15 > 10:27:39 2011. > when i use as start geometry from B3LYP/cc-pVDZ and also B3lYP/6-31++G** > i use in route section options like SCF=3Dqc and also increase number of > cycles > SCF=3D(MaxCycle=3D1000) and also error > > what do you think about this??? What should i do to finish my optimizatio= n > at > b3lyp/aug-cc-pVDZ??? > with kind regards maciej from poland > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --485b393ab8653707480499e87b40 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
the error is because SCF didn't converge and maximum number of c= ycles achived. Try SCF=3Dmaxcyle=3D800 (or any number bigger than default).= If SCF did not converge within the new maxcycle number, try SCF=3Dqc, It i= s slower but works fine with some dificult cases. Read more about this keyw= ords usage at: ht= tp://www.gaussian.com/g_tech/g_ur/k_scf.htm

hope this help

Esteban Gabriel Vega Hissi
Dpto. de Qu=EDmica<= br>Universidad Nacional de San Luis
Argentina



On Sat, Jan 15, 2011 at 4:19 PM, MACIEJ JANICKI asia595%poczta.onet.pl <owner-chemistry[-]ccl.net> wrote:

Sent to CCL by: "MACIEJ =A0JANICKI" [asia595^poczta.onet.pl]
HELLO
i have a problem with optimization of side chain of palitaksel(taxol)(49 at= oms)
i have an optimal structure of this compound in B3lYP/6-31++G** and also in=
B3LYP/cc-pVDZ now i want to optimize in B3LYP/aug-cc-pVDZ in standard
optimization will appear a erorr

=A0Convergence criterion not met.
=A0SCF Done: =A0E(RB3LYP) =3D =A0-1169.89227230 =A0 =A0 A.U. after =A0129 c= ycles
=A0 =A0 =A0 =A0 =A0 =A0 Convg =A0=3D =A0 =A00.1554D-06 =A0 =A0 =A0 =A0 =A0= =A0 -V/T =3D =A02.0065
=A0Convergence failure -- run terminated.
=A0Error termination via Lnk1e in /opt/gaussian/g09/l502.exe at Sat Jan 15<= br> 10:27:39 2011.
=A0when i use as start geometry from B3LYP/cc-pVDZ and also B3lYP/6-31++G**=
i use in route section options like SCF=3Dqc and also increase number of cy= cles
SCF=3D(MaxCycle=3D1000) and also error

what do you think about this??? What should i do to finish my optimization = at
b3lyp/aug-cc-pVDZ???
=A0with kind regards maciej from poland



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--485b393ab8653707480499e87b40-- From owner-chemistry@ccl.net Sat Jan 15 16:33:00 2011 From: "Andrew Voronkov drugdesign[]yandex.ru" To: CCL Subject: CCL: in silico biotargets fishing - reverse screening Message-Id: <-43643-110114062438-16466-JaeDcNazwnQopK4mHFx0Pw:-:server.ccl.net> X-Original-From: Andrew Voronkov Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 14 Jan 2011 14:24:23 +0300 MIME-Version: 1.0 Sent to CCL by: Andrew Voronkov [drugdesign+*+yandex.ru] Dear CCL users, I have seen a very interesting presentation from Intelligand on biotargets in silico deconvolution for the known compounds. This is pharmacophore-based screening approach for some sets of biotargets. What are other methods, software and approaches available for in silico biotarget identification for compounds without know targets-mechanisms of action? The best of course would be to find some tools which is possible to use locally? Best regards, Andrew From owner-chemistry@ccl.net Sat Jan 15 17:09:00 2011 From: "Nuno A. G. Bandeira nuno.bandeira=-=ist.utl.pt" To: CCL Subject: CCL: OPTIMIZATION OF LARGE COMPUND Message-Id: <-43644-110115160457-21613-nZPh83krMJWY1PEv6XWyNQ-*-server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 15 Jan 2011 22:04:39 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira^ist.utl.pt] On 15-01-2011 20:19, MACIEJ JANICKI asia595%poczta.onet.pl wrote: > when i use as start geometry from B3LYP/cc-pVDZ and also B3lYP/6-31++G** > i use in route section options like SCF=qc and also increase number of cycles > SCF=(MaxCycle=1000) and also error > > what do you think about this??? What should i do to finish my optimization at > b3lyp/aug-cc-pVDZ??? > with kind regards maciej from poland Did you try to use the density from your previous B3LYP/cc-pVDZ run as an initial guess (guess=read)? -- Nuno A. G. Bandeira, AMRSC Departamento de Química Física i Inorgánica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.lí Domingo 43007 Tarragona - SPAIN http://cqb.fc.ul.pt/intheochem/nuno/ -- From owner-chemistry@ccl.net Sat Jan 15 17:44:00 2011 From: "=?ISO-8859-1?Q?Ulf_Ekstr=F6m?= ulfek**few.vu.nl" To: CCL Subject: CCL: OPTIMIZATION OF LARGE COMPUND Message-Id: <-43645-110115170445-3177-dy/YMzUo1WZFWld2orMTWA _ server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 15 Jan 2011 23:04:32 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek~~few.vu.nl] > i have a problem with optimization of side chain of palitaksel(taxol)(49 atoms) > i have an optimal structure of this compound in B3lYP/6-31++G** and also in > B3LYP/cc-pVDZ now i want to optimize in B3LYP/aug-cc-pVDZ in standard > optimization will appear a erorr Possibly due to numerical noise because of linear dependencies in the basis. Why do you want to use a diffuse basis set for the geometry optimization, isn't cc-pVTZ more appropriate if you want to improve the basis? Regards, Ulf Ekstrom From owner-chemistry@ccl.net Sat Jan 15 18:35:00 2011 From: "Michael Gilson mgilson###ucsd.edu" To: CCL Subject: CCL: in silico biotargets fishing - reverse screening Message-Id: <-43646-110115183420-26661-pt7kvjzBHPM8Vocc6i1qPw-$-server.ccl.net> X-Original-From: Michael Gilson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 15 Jan 2011 15:34:04 -0800 MIME-Version: 1.0 Sent to CCL by: Michael Gilson [mgilson===ucsd.edu] Dear Andrew, You might like to try a resource we recently set up on the BindingDB site to help with this kind of question. You can upload up to 100 compounds (SDfile, SMILES, etc.) and find what protein Targets are bound by similar compounds. We call this the Batch Structures query: http://www.bindingdb.org/bind/BatchStructures.jsp BindingDB has binding data for about 250,000 compounds interacting with about 5,500 protein targets, with the data derived from journals like J. Med. Chem., Bioorg. Med. Chem. Lett. and Bioorg. Med. Chem. If you have any special requests, we can often handle those too. Just let me know! Best regards, Mike On 1/14/11 3:24 AM, Andrew Voronkov drugdesign[]yandex.ru wrote: > Sent to CCL by: Andrew Voronkov [drugdesign+*+yandex.ru] > Dear CCL users, > I have seen a very interesting presentation from Intelligand on biotargets in silico deconvolution for the known compounds. This is pharmacophore-based screening approach for some sets of biotargets. What are other methods, software and approaches available for in silico biotarget identification for compounds without know targets-mechanisms of action? The best of course would be to find some tools which is possible to use locally? > > > Best regards, > Andrew> > -- Michael K. Gilson, M.D., Ph.D. Professor Skaggs School of Pharmacy and Pharmaceutical Sciences University of California San Diego 9500 Gilman Drive, MC 0736 La Jolla, CA 92093-0736 voice: 858-822-0622 From owner-chemistry@ccl.net Sat Jan 15 21:47:00 2011 From: "Henry Martinez hmartine=-=gmail.com" To: CCL Subject: CCL:G: Bond dissociation energy Message-Id: <-43647-110115214549-2989-ZrLmDcMZjY0vZYu6Ha7ppw,,server.ccl.net> X-Original-From: "Henry Martinez" Date: Sat, 15 Jan 2011 21:45:48 -0500 Sent to CCL by: "Henry Martinez" [hmartine-$-gmail.com] I have Gaussian 03, and I have one question. How can I find the Bond dissociation energy (BDE) of a bond? is it done by isodesmic reaction or by simple calculation of the energy of products and starting materials and then just BDE=Products - Starting materials? is there a better approach? Can I apply this to covalent bond as well as a covalent- coordinate bond (like ligand-Metal type)? Anything should I be careful with? Thanks a million for the help From owner-chemistry@ccl.net Sat Jan 15 22:46:00 2011 From: "zjxu zjxu!=!mail.shcnc.ac.cn" To: CCL Subject: CCL: in silico biotargets fishing - reverse screening Message-Id: <-43648-110115224342-22584-DOWqUG5CRXFnaL53ml8LOQ*server.ccl.net> X-Original-From: zjxu Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Sun, 16 Jan 2011 11:46:16 +0800 MIME-Version: 1.0 Sent to CCL by: zjxu [zjxu++mail.shcnc.ac.cn] Dear Andrew, You may try Target Fishing Dock: http://www.dddc.ac.cn/tarfisdock/ cheers, zjxu Andrew Voronkov drugdesign[]yandex.ru wrote: > Sent to CCL by: Andrew Voronkov [drugdesign+*+yandex.ru] > Dear CCL users, > I have seen a very interesting presentation from Intelligand on biotargets in silico deconvolution for the known compounds. This is pharmacophore-based screening approach for some sets of biotargets. What are other methods, software and approaches available for in silico biotarget identification for compounds without know targets-mechanisms of action? The best of course would be to find some tools which is possible to use locally? > > > Best regards, > Andrew> > > > >