Subject: Summary: Available Chemical Databases?

From: "Alberto Gobbi" <[email-masked]>
Date: Wed, 30 Nov 1994 08:09:12 +1

Dear Netters,
here are the answers to my quest about available chemical Databases.
Thanks to all those who replied
Alberto

Contact Daylight [email-masked].

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
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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The CSD is the official depository for unpublished coordinate data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: [email-masked]
	     World Wide Web: http://csdvx2.ccdc.cam.ac.uk/
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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
[email-masked]
Phone/Fax +44-141-776-1718
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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

 [email-masked]
---------------------------------------------------------------
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