From owner-chemistry@ccl.net Tue May 20 01:03:00 2008 From: "Mikko Vainio mivainio#abo.fi" To: CCL Subject: CCL: list of isosters/bioisosters Message-Id: <-36997-080519150144-24063-joc6O4FfksehdL8CWzcl7w%%server.ccl.net> X-Original-From: Mikko Vainio Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 19 May 2008 21:00:26 +0300 MIME-Version: 1.0 Sent to CCL by: Mikko Vainio [mivainio,,abo.fi] Prabhalak, Here's one paper on the topic: http://dx.doi.org/10.1021/ci0100806 There are databses/software, too: http://www.eyesopen.com/products/applications/brood.html /Mikko Prabha Lakshmi prabhalak26() yahoo.co.in wrote: > Sent to CCL by: Prabha Lakshmi [prabhalak26|a|yahoo.co.in] > Dear Sir, > any suggestion to find a list/table of chemical substituents for isosteric/bioisosteric replacement? > Thank you all. > Prabhalak > From owner-chemistry@ccl.net Tue May 20 02:25:00 2008 From: "Dan Major majort|a|mail.biu.ac.il" To: CCL Subject: CCL:G: Gaussian scaling Message-Id: <-36998-080520021942-8549-dy/YMzUo1WZFWld2orMTWA%server.ccl.net> X-Original-From: "Dan Major" Date: Tue, 20 May 2008 02:19:39 -0400 Sent to CCL by: "Dan Major" [majort++mail.biu.ac.il] I'm interested in some recent timing tests of Gaussian 03 energy and gradient calculations on various hardware platforms (with different numbers of processors, processor architecture, memory, disk, compiler options) for large organic compounds(# of atoms > 100). In particular, hybrid DFT with small-medium sized Gaussian type basis set, default grid sizes and convergence criteria, etc. What can be considered the current upper system size limit for DFT minimization for a fairly patient chemist with an unlimited hardware budget [clearly, a theoretical question](using Gaussian and maybe other electronic structure programs that scale better in parallel)? Thank you very much, Dan From owner-chemistry@ccl.net Tue May 20 07:46:01 2008 From: "Ulrike Salzner salzner-#-fen.bilkent.edu.tr" To: CCL Subject: CCL: SuSE/acpi problem solved Message-Id: <-36999-080520074418-7765-WrbFEJdcNKR4zhkWnAt2bw _ server.ccl.net> X-Original-From: Ulrike Salzner Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Tue, 20 May 2008 14:43:56 +0300 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner-.-fen.bilkent.edu.tr] Dear CCL, the SuSe problem regarding acpi was easy to solve. But to be honest - my son did it, not I. I had installed SuSE 10.3 and I had used acpi=off at the boot prompt after starting from the installation disk. I did this because the installation stalled otherwise. The installation was successful but the system found only one processor. What had to be changed was the Grub settings. We used yast2->system->boot loader->edit, and removed acpi=off and added pci=nommconf. After restarting all processors were recognized. So probably one should not use acpi=off from the beginning but pci=nommconf. Best regards, Ulrike From owner-chemistry@ccl.net Tue May 20 08:21:01 2008 From: "=?EUC-KR?B?sei8vMiv?= shkim/./bmdrc.org" To: CCL Subject: CCL: list of isosters/bioisosters Message-Id: <-37000-080520015624-24308-Sn8pi/0nunbLS8NzEJnLuQ!A!server.ccl.net> X-Original-From: "=?EUC-KR?B?sei8vMiv?=" Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252 Date: Tue, 20 May 2008 14:00:03 +0900 MIME-Version: 1.0 Sent to CCL by: "=?EUC-KR?B?sei8vMiv?=" [shkim .. bmdrc.org] Hi Reviews of Isostere & Bioisostere : =A7Patani, G. A. and LaVoie E. J. Chem. Rev. (1996) 96, 3147 =96 3176 =A7Lidia, M. L. and Eliezer J. B. Curr. Med. Chem. (2005) 12, 23-49 =A7Lemont, B. K. and Lowell H. H. Chem & Biodiver. (2004) 1, 138 - 108 =A7 Kent, D. S., Melisa S. and Craig A. J. Bioorg. Med. Chem. (2006) 14, 7011-7022 Sean Kim Bioinformatics & Molecular Design Research Center Yonsei University, Republic of Korea ---------------------------------------------------------------------------= ----------------------------------------- 2008/5/20 Andrew Fant fant[A]moleculargeek.com : > > Sent to CCL by: Andrew Fant [fant~~moleculargeek.com] > Prabha Lakshmi prabhalak26() yahoo.co.in wrote: >> >> Sent to CCL by: Prabha Lakshmi [prabhalak26|a|yahoo.co.in] >> Dear Sir, >> any suggestion to find a list/table of chemical substituents for isoster= ic/bioisosteric replacement? >> Thank you all. >> Prabhalak > > Prabhalak, > Almost any medicinal chemistry text will have tables with some example= s to get you started. I'd recommend Patrick, personally. There was also a= review in Acc.Chem.Res. a few years back that I can't lay my hands on at t= he moment. Obviously, a complete list is not possible, but there are enou= gh examples in those references to get you started and thinking about propo= sing new ones. > > Andy > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistry= /announcements/conferences/> >