From bgobbi@CHBS.CIBA.COM Wed Nov 30 02:15:58 1994 Received: from chsun.eunet.ch for bgobbi@CHBS.CIBA.COM by www.ccl.net (8.6.9/930601.1506) id CAA20420; Wed, 30 Nov 1994 02:09:53 -0500 Received: from Ciba-GW.CHBS.CIBA.COM by chsun.eunet.ch (8.6.4/1.34) id IAA03932; Wed, 30 Nov 1994 08:11:03 +0100 Received: from Central.CHBS.CIBA.COM by Ciba-GW.CHBS.CIBA.COM (4.1/Ciba2.0-R1.0) id AA29337; Wed, 30 Nov 94 08:10:10 +0100 Received: from wirz.chbs (cgchb.uss.is.chbs) by Central.CHBS.CIBA.COM id AA10457; Wed, 30 Nov 1994 08:09:41 +0100 (5.65c8/Ciba2.0-C1.1) Received: from is7w_gobbial1 ([192.37.34.17]) by wirz.chbs id AA29703; Wed, 30 Nov 94 08:09:39 +0100 (4.1/SMI-3.2-CG-1.1A) Message-Id: <9411300709.AA29703@wirz.chbs> Sender: From: "Alberto Gobbi" To: CHEMISTRY@ccl.net Date: Wed, 30 Nov 1994 08:09:12 +1 Subject: Summary: Available Chemical Databases? Reply-To: bGobbi@CHBS.CIBA.COM Priority: normal X-Mailer: Pegasus Mail/Windows (v1.22) Dear Netters, here are the answers to my quest about available chemical Databases. Thanks to all those who replied Alberto Contact Daylight support@daylight.com. We also use Cambridge Structural Database Available Chemicals Directory from MDL Maybridge catalogue Aldrich catalogue Master (octanol-water logP & pka's) from Biobyte MDL supplies a lot This is at least a start. Yvonne Martin ---------------------------------------------------------------------------------- The Cambridge Structural Database (October 1994 Release) contains data for 126,000 organic and organometallic compounds that have been studied using X-ray and neutron diffraction methods; it also contains 2500 sequences from the Brookhaven Protein Data Bank. Each entry contains bibliographic, 2D chemical and 3D crystallographic data. The data includes compound name, journal reference, molecular formula and numerical information such as unit cell parameters and R-factor. It also includes atom properties, bond properties, 3D atomic (fractional) coordinates, space-group and symmetry operators. The crystallographic connectivity is established using covalent radii and this is mapped to the 2D chemical structure. Currently, the PDB data supplied includes only sequence and bibliographic information; from April 1995 we will be distributing the coordinates as well. The CSD is the official depository for unpublished coordinate data for more than 20 major journals. The CSD Graphics System comprises software for the search, retrieval, analysis and visualisation of data in the CSD. The program QUEST can be used t o perform searches of the database for textual and numerical information, 2D structures and substructures; it can also be used to perform 3D (geometric) searches. Searches can be performed for inter- and intra-molecular non-bonded interactions. It is also possible to search for protein sequences. Various geometric parameters (bond lengths, bond angles etc.) can be defined for a search and values will be tabulated. The program VISTA allows the statistical analysis and visualisation of this data. The program PLUTO allows visualisation of the crystal structure. The System is supplied for VMS and UNIX platforms; it is available on CD-ROM and on magnetic tape. PC and Mac versions of the system are under development. Cambridge Crystallographic Data Centre 12 Union Road, Cambridge, CB2 1EZ, United Kingdom Tel: +44-223-336408 (General Office) Fax: +44-223-336033 +44-223-336022 (User Support) E-mail: software@chemcrys.cam.ac.uk World Wide Web: http://csdvx2.ccdc.cam.ac.uk/ --------------------------------------------------------------------------- I have a small database of around 25000 3D structures. These were generated from 2-D data of compounds supplied by the Maybridge Chemical Company, Tintagel, Cornwall, England. It is available along with the 3-D structure matching program THREEDOM from QCPE. Yours sincerely Peter Bladon cbas25@vaxa.strath.ac.uk Phone/Fax +44-141-776-1718 -------------------------------------------------------------------------- nice idea, indeed. I'm aware of QCLDB and the chemical databases offered by STN. Hope this helps :-) Stefan Dapprich "to be or nut^H^H^H -- sh^Gt, how do I delete.^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway ^C^C ^C Kill it ^Z ^Z ^Z (mumble mumble) Bus error (core dumped) Dipl. Chem. Stefan Dapprich Philipps-Universitaet Marburg AK Computerchemie Hans-Meerwein-Str. D-35032 Marburg GERMANY Phone: ++49-6421-28-5549 Fax: ++49-6421-28-2189 dapprich@ps1515.chemie.uni-marburg.de --------------------------------------------------------------- I know the following database: SpecInfo Type: Commercial Spectral Database (structures and NMR, MASS and IR - Spectra) Distributor: Chemical Concepts P. O. 10 02 02 D-69442 Weinheim Fed. Rep. of Germany