From owner-chemistry@ccl.net Sat Nov 1 08:45:01 2008 From: "Dave.Winkler_._csiro.au" To: CCL Subject: CCL: Download a new release of ADMET software (Volume of distribution, Fraction absorbed, half-life, Caco-2, LD50, MRDD etc) from Quantum Pharmaceuticals. Message-Id: <-38004-081031204306-1337-ChVsoIE5t5UXRNrOiprsXA..server.ccl.net> X-Original-From: Content-Language: en-AU Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Sat, 1 Nov 2008 11:07:26 +1100 MIME-Version: 1.0 Sent to CCL by: [Dave.Winkler]=[csiro.au] I checked the hERG offereing nd it actually does an automated docking into = an ion channel model. ________________________________________ > From: owner-chemistry_-_ccl.net [owner-chemistry_-_ccl.net] Sent: Friday, 31 October 2008 7:40 PM To: Winkler, Dave (CMHT, Clayton) Subject: CCL: Download a new release of ADMET software (Volume of distribut= ion, Fraction absorbed, half-life, Caco-2, LD50, MRDD etc) from Quantum Pha= rmaceuticals. hi Maxim, What else is it but QSPR or QSAR? S.Z. On Wed, Oct 29, 2008 at 6:22 PM, Maxim Kholin maxim.kholin],[q-pharm.com > wrote: Dear Colleagues, Please download a free trial of new release of q-ADME software from http://= www.q-lead.com/adme_pk (Volume of distribution, Fraction absorbed, half-lif= e, Caco-2, LogP prediction). Based on entirely different paradigm than QSPR= . Other trials available for immediate download: 1. Toxicity prediction http://www.q-lead.com/toxicity (maximum recommended daily dose, LD50 (roden= t, dog, rabbit; oral, intravenous, intraperitoneal, subcutaneous) 2. hERG binding prediction http://www.q-lead.com/HERG_cardio_toxicity 3. Human Serum Albumin Binding Prediction http://www.q-lead.com/albumin_plasma_protein_binding 4. Physical properties prediction http://www.q-lead.com/qmol ( Solubility in H2O and DMSO, LogP, water/octan= ol etc 12 parameters total). Publications are available at http://drugdiscoverywizzards.blogspot.com/se= arch/label/publications Maxim Kholin Quantum Pharmaceuticals Tel. +7(499) 150 8332 maxim.kholin[#]q-pharm.com www.q-pharm.com www.q-lead.com From owner-chemistry@ccl.net Sat Nov 1 11:02:00 2008 From: "Joe Leonard jleonard42[#]gmail.com" To: CCL Subject: CCL: Supporting CCL Message-Id: <-38005-081101105444-24430-LGhwaRQqKfwA6MVOuz86TA[*]server.ccl.net> X-Original-From: Joe Leonard Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Sat, 1 Nov 2008 10:24:58 -0400 Mime-Version: 1.0 (Apple Message framework v929.2) Sent to CCL by: Joe Leonard [jleonard42%a%gmail.com] Folks, I wanted to provide a friendly nag on behalf of CCL (and our moderator). I have participated in CCL since its beginning and I think it is a valuable resource for our community. I also think it is something that we all should support. Therefore, I would like to ask all of you to do something to help out... If you work in the field, please consider using the CCL jobs page to advertise for your next position. If you are in academia, use the jobs page to advertise your open positions (students or post-docs). Or, try to send some money to defray the costs of keeping CCL going so that is there in the future if/when you need it. If there are any hardware vendors reading, perhaps you can assist with machines or other accessories required to maintain the site and its archives. If there are any software vendors reading, perhaps CCL has indirectly added to your success... Remember what Joni Mitchell said: "Don't it always seem to go that you don't know what you've got 'till it's gone..." Let's not say that about CCL. Joe Leonard jleonard42*gmail.com -- When people buy a 1/4" drill, they're not really buying a 1/4" drill, they're buying 1/4" holes. The product itself is not as important as what it does and how it benefits the consumer. From owner-chemistry@ccl.net Sat Nov 1 12:29:01 2008 From: "YU Haizhu yuhzh_+_mail.ustc.edu.cn" To: CCL Subject: CCL:G: ADF, Gaussian and orbital enegies Message-Id: <-38006-081031224627-11144-QluyFHLPkH394n21KjIFWQ##server.ccl.net> X-Original-From: "YU Haizhu" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="gb2312" Date: Sat, 1 Nov 2008 10:13:26 +0800 MIME-Version: 1.0 Sent to CCL by: "YU Haizhu" [yuhzh]-[mail.ustc.edu.cn] Dear Kaminski, I think you can simply add some keywords such as "iop(6/7=3D3) gfinput" in the route section of the Gaussian input file to display the orbital information. For example,=20 # hf/6-31G iop(6/7=3D3) gfinput=20 After calculation, you can easily find out orbital energies by searching "Orbital energies and kinetic energies" in the output file. It will also quite convenient for you to open the output file in Molden, = which will show you the energies of orbitals as well as a clear picture on = shape of orbitals.=20 Best Regards, Hazel -------------------------------------------------------------------------= --- =A3=DBSent to CCL by: "Radek Kaminski" [rkaminski.rk^gmail.com] Hi Everybody, I was wondering about the possibility of calculating and comparing the orbital energies (e.g. HOMO, LUMO) for different type of compounds using data obtained from ADF or Gaussian programs. I know that in ADF the = total energy is given as referred to the atoms calculated at the beginning but what about Gaussian? The second, how to compare such energies for = different molecules? Thanks for help. All the best Radek Kaminski=A3=DD -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt