From owner-chemistry@ccl.net Thu Jul 1 08:07:00 2010 From: "Dhana P Sekaran dhanascient[-]gmail.com" To: CCL Subject: CCL: Error code 2070,2099 and 1999 in GSview software, Reg. Message-Id: <-42227-100701023055-11670-2Qergr/O4i9bYJNCuk4H3w^server.ccl.net> X-Original-From: "Dhana P Sekaran" Date: Thu, 1 Jul 2010 02:30:54 -0400 Sent to CCL by: "Dhana P Sekaran" [dhanascient|gmail.com] Dear sir, We are using GSview software to get the refined molecular structure. while runing program we have Error code 2070, 2099 and 1999. we are unable to find the solution for the error. Kindly give some input to sort out the problem. this should be useful for our research work. P. Dhanasekaran NMR Facility, Physical chemistry Division National Chemical Laboratory (NCL), Pune. India. From owner-chemistry@ccl.net Thu Jul 1 08:42:00 2010 From: "Rafael Gozalbes rgozalbes(0)cipf.es" To: CCL Subject: CCL: solubility in DMF and THF Message-Id: <-42228-100701073340-17190-3d0AhYMvX31ssJgmAuocqw.:.server.ccl.net> X-Original-From: "Rafael Gozalbes" Date: Thu, 1 Jul 2010 07:33:39 -0400 Sent to CCL by: "Rafael Gozalbes" [rgozalbes()cipf.es] Dear all, A colleague of mine would like to know the solubility of PEG400 in DMF and in THF. We would greatly appreciaty if anyone can point us to a database containing this kind of information, or if there is someone that has developped a predictive model for this property and could help us. Thank you very much in advance, Rafael From owner-chemistry@ccl.net Thu Jul 1 10:05:00 2010 From: "Andreas Klamt klamt!A!cosmologic.de" To: CCL Subject: CCL: solubility in DMF and THF Message-Id: <-42229-100701095810-7980-/CHfpVkiIlGe7Xr2zdI6bg[#]server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Thu, 01 Jul 2010 15:58:01 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt : cosmologic.de] Basically COSMO-RS can do that, but a polymer as PEG400 is not trivial to handle. It is important to find the right conformations of the ether chain. Anyway, I am afraid that prediction of the absolute solubility of such a long plymer may result in considerable error. But I would be optiistic with respect to the relative solubility of PEG400 between the two solvents. Andreas Am 01.07.2010 13:33, schrieb Rafael Gozalbes rgozalbes(0)cipf.es: > Sent to CCL by: "Rafael Gozalbes" [rgozalbes()cipf.es] > Dear all, > > A colleague of mine would like to know the solubility of PEG400 in DMF and in THF. > > We would greatly appreciaty if anyone can point us to a database containing this kind of information, or if there is someone that has developped a predictive model for this property and could help us. > > Thank you very much in advance, > > Rafael> > > > -- PD. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH& Co. KG Burscheider Strasse 515 D-51381 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt%%cosmologic.de web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Thu Jul 1 10:40:00 2010 From: "Richard Leo Wood rwoodphd#,#msn.com" To: CCL Subject: CCL: Good, free ADME prediction software? Message-Id: <-42230-100701100246-19871-vd1t+Wd/C4A0HNs4pt47uA[-]server.ccl.net> X-Original-From: "Richard Leo Wood" Date: Thu, 1 Jul 2010 10:02:45 -0400 Sent to CCL by: "Richard Leo Wood" [rwoodphd(-)msn.com] Hi all, Does anyone know of a good, free ADME prediction program that one could find and use on a Windows/Linux machine? It has to be free as I am not working and I don't have access to Maestro. TIA, Richard From owner-chemistry@ccl.net Thu Jul 1 11:18:00 2010 From: "Ol Ga eurisco1 ~ pochta.ru" To: CCL Subject: CCL: Error code 2070,2099 and 1999 in GSview software, Reg. Message-Id: <-42231-100701101325-32142-J6a86/9Zlre9zqGUS4Gmrg-$-server.ccl.net> X-Original-From: "Ol Ga" Date: Thu, 1 Jul 2010 10:13:20 -0400 Sent to CCL by: "Ol Ga" [eurisco1]-[pochta.ru] Dear Dhana P. Sekaran, Would you please clarify are corresponding out files completed? Were all jobs successfully terminated? Or you observe any error message in the end of out files? Sincerely, Ol Ga -------------------------------------------------- > From: "Dhana P Sekaran dhanascient[-]gmail.com" Sent: Thursday, July 01, 2010 10:30 AM To: "Ga, Ol " Subject: CCL: Error code 2070,2099 and 1999 in GSview software, Reg. > > > Sent to CCL by: "Dhana P Sekaran" [dhanascient|gmail.com] > > Dear sir, > > We are using GSview software to get the refined molecular structure. while runing program we have Error code 2070, 2099 and 1999. we are unable to find the solution for the error. > > Kindly give some input to sort out the problem. this should be useful for our research work. > > > P. Dhanasekaran > NMR Facility, > Physical chemistry Division > National Chemical Laboratory (NCL), Pune. > India. > > From owner-chemistry@ccl.net Thu Jul 1 11:53:00 2010 From: "Carlos F. Lagos carlos---cbuc.cl" To: CCL Subject: CCL: Good, free ADME prediction software? Message-Id: <-42232-100701112720-9070-ORBhw5+aB0QeMwYBO0Z/Mw(a)server.ccl.net> X-Original-From: "Carlos F. Lagos" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 1 Jul 2010 11:26:37 -0400 MIME-Version: 1.0 Sent to CCL by: "Carlos F. Lagos" [carlos+/-cbuc.cl] Check for free ADME/Tox at WebBoxes from Pharma Algorithms (now ACD) http://pharma-algorithms.com/webboxes/ , ADMETUS http://202.127.19.75:8080/ADMET_Predictor/Desktop.jsp or PreADMET http://preadmet.bmdrc.org/ QF Carlos F. Lagos Centre for Bioinformatics CBUC, Faculty of Biological Sciences P. Universidad Catolica de Chile Portugal 49 Zocalo I 8330025 Santiago-Chile Phone:+56 2 3541911 -----Mensaje original----- De: owner-chemistry+carlos==cbuc.cl{:}ccl.net [mailto:owner-chemistry+carlos==cbuc.cl{:}ccl.net] En nombre de Richard Leo Wood rwoodphd#,#msn.com Enviado el: Jueves, 01 de Julio de 2010 10:03 Para: Lagos, Carlos F Asunto: CCL: Good, free ADME prediction software? Sent to CCL by: "Richard Leo Wood" [rwoodphd(-)msn.com] Hi all, Does anyone know of a good, free ADME prediction program that one could find and use on a Windows/Linux machine? It has to be free as I am not working and I don't have access to Maestro. TIA, Richardhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt__________ Información de ESET NOD32 Antivirus, versión de la base de firmas de virus 5243 (20100701) __________ ESET NOD32 Antivirus ha comprobado este mensaje. http://www.eset.com __________ Información de ESET NOD32 Antivirus, versión de la base de firmas de virus 5243 (20100701) __________ ESET NOD32 Antivirus ha comprobado este mensaje. http://www.eset.com From owner-chemistry@ccl.net Thu Jul 1 13:29:00 2010 From: "jaleel uc jaleel.uc**gmail.com" To: CCL Subject: CCL: Good, free ADME prediction software? Message-Id: <-42233-100701113720-22914-6KbbKG065RsW1lMxhy2UxQ:server.ccl.net> X-Original-From: jaleel uc Content-Type: multipart/alternative; boundary=0016367d6afca5f203048a553ecf Date: Thu, 1 Jul 2010 21:07:14 +0530 MIME-Version: 1.0 Sent to CCL by: jaleel uc [jaleel.uc**gmail.com] --0016367d6afca5f203048a553ecf Content-Type: text/plain; charset=ISO-8859-1 I prefer PreADMET On Thu, Jul 1, 2010 at 7:32 PM, Richard Leo Wood rwoodphd#,#msn.com < owner-chemistry[#]ccl.net> wrote: > > Sent to CCL by: "Richard Leo Wood" [rwoodphd(-)msn.com] > Hi all, > > Does anyone know of a good, free ADME prediction program that one could > find and use on a Windows/Linux machine? It has to be free as I am not > working and I don't have access to Maestro. > > TIA, > Richard> > > -- Dr U.C.A.Jaleel. Asst Professor in cheminformatics Cheminformatics Division( UGC) Malabar Christian College Calicut University --0016367d6afca5f203048a553ecf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable =A0=A0I prefer PreADMET=A0

On Thu, Jul 1,= 2010 at 7:32 PM, Richard Leo Wood rwoodphd#,#ms= n.com <= owner-chemistry[#]ccl.net> wrote:

Sent to CCL by: "Richard Leo Wood" [rwoodphd(-)msn.com]
Hi all,

Does anyone know of a good, free ADME prediction program that one could fin= d and use on a Windows/Linux machine? =A0It has to be free as I am not work= ing and I don't have access to Maestro.

TIA,
Richard



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--
Dr U.C.A.Jaleel.
Ass= t Professor in cheminformatics
Cheminformatics Division( UGC)
Malaba= r Christian College
Calicut University
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