From owner-chemistry@ccl.net Tue Dec 18 08:39:00 2007 From: "Alex Kozlov ewe/./inbox.ru" To: CCL Subject: CCL: Please help to find GPCRs-small molecules ic50 data Message-Id: <-35879-071218062310-5086-jnlS4A+kGAABFwyLtFuLwg%x%server.ccl.net> X-Original-From: "Alex Kozlov" Date: Tue, 18 Dec 2007 06:23:06 -0500 Sent to CCL by: "Alex Kozlov" [ewe[A]inbox.ru] Dear CCLers, Could you please advice me where to find GPCRs-small molecules ic50 data? Repositories, publications, trial data sets etc are very welcome. Thank you in advance. Alex From owner-chemistry@ccl.net Tue Dec 18 10:08:00 2007 From: "Didier Rognan didier.rognan * pharma.u-strasbg.fr" To: CCL Subject: CCL: Please help to find GPCRs-small molecules ic50 data Message-Id: <-35880-071218095118-24209-o83Q/QdFIZMmSmffhpa2KA|-|server.ccl.net> X-Original-From: Didier Rognan Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Tue, 18 Dec 2007 15:10:02 +0100 Mime-Version: 1.0 Sent to CCL by: Didier Rognan [didier.rognan[a]pharma.u-strasbg.fr] At 12:23 18/12/2007, you wrote: >Sent to CCL by: "Alex Kozlov" [ewe[A]inbox.ru] >Dear CCLers, > >Could you please advice me where to find GPCRs-small molecules ic50 data? >Repositories, publications, trial data sets etc are very welcome. > >Thank you in advance. >Alex > > Alex, Try the PDSP Ki database (http://pdsp.med.unc.edu/pdsp.php). You can browse the database either by receptor or compound. Regards Didier ----------------------------------------------------------------------------------------------- Dr. Didier ROGNAN Directeur de Recherche CNRS UMR 7175-LC1 Institut Gilbert-Laustriat 74, route du Rhin, B.P.24 F-67401 Illkirch direct line: +33 (0)3 90 24 42 35 secretary: +33(0)3 90 24 42 20 fax: +33 (0)3 90 24 43 10 email: didier.rognan- -pharma.u-strasbg.fr www:http://bioinfo-pharma.u-strasbg.fr From owner-chemistry@ccl.net Tue Dec 18 15:49:01 2007 From: "JunJun Liu ljjlp03]^[gmail.com" To: CCL Subject: CCL:G: MP2 single-point calculation failed:"no shell combinations can fit" Message-Id: <-35881-071218142111-21273-IdwwST7Z5mJR9wy+WDCrRQ()server.ccl.net> X-Original-From: "JunJun Liu" Content-Transfer-Encoding: Quoted-Printable Content-Type: text/plain; format=flowed; delsp=yes; charset=utf-8 Date: Tue, 18 Dec 2007 13:19:21 -0500 MIME-Version: 1.0 Sent to CCL by: "JunJun Liu" [ljjlp03()gmail.com] Dear All, I have a problem with MP2 single point calculation. The end of output fi= le = is shown below. I hope someone can help me resolving this. Thanks in = advance! =3D=3D=3D=3D=3D MP2 calculation output =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D SCF Done: E(RHF) =3D -1721.19279256 A.U. after 23 cycles Convg =3D 0.2353D-06 -V/T =3D 2.0215 S**2 =3D 0.0000 KE=3D 1.684928642435D+03 PE=3D-1.270918008716D+04 EE=3D 4.966600598032= D+03 ExpMin=3D 4.38D-02 ExpMax=3D 5.48D+03 ExpMxC=3D 8.25D+02 IAcc=3D3 IRad= An=3D = 5 AccDes=3D 0.00D+00 HarFok: IExCor=3D 205 AccDes=3D 0.00D+00 IRadAn=3D 5 IDoV=3D1= ScaDFX=3D 1.000000 1.000000 1.000000 1.000000 NROrb=3D 674 NOA=3D 106 NOB=3D 106 NVA=3D 568 NVB=3D 568 **** Warning!!: The largest alpha MO coefficient is 0.11730422D+03 PickT4: no shell combinations can fit! NKLS2p=3D 594 NKLS2=3D 594 MaxCom=3D 572 Error termination via Lnk1e in /home/chimera/g03/l906.exe at Sun Dec 1= 6 = 14:20:06 2007. Job cpu time: 0 days 3 hours 38 minutes 32.6 seconds. =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 -- = JunJun Liu