Subject: Summary: Inventory/Bioassay Database Construction

From: [email-masked] (Scott Presnell)
Date: Wed, 1 Dec 1993 14:27:17 -0800

Hi Folks,

	I was asked to post a summary of responses on my question about
structure database design.  Here are the responses I received.  As a result
of discussions and e-mail suggestions, we are now also taking under
consideration the Daylight and Chemical Design products.

	Thanks.

	- Scott Presnell ([email-masked])

===

>From [email-masked]  Fri Nov 12 09:43:19 1993

Bottom line is that I consider RDBMS systems to be very low level, and they
tend to get solidified early on.  For most scientific database, you need
the ability to evolve rapidly as technology and interests change.
Federated systems with defined interface protocols seems like the best
solution to me.

===

>From [email-masked]  Fri Nov 12 14:13:04 1993

	Have you taken a look at Daylight Chemical Information Systems
(505) 989-1000? They market a high speed chemical information server
and a very nice looking toolkit for accessing and manipulating the
chemical data.

===

>From [email-masked]  Fri Nov 12 12:03:44 1993

If you would like to use your database for chemical structural searches,
and for being able to search molecular properties and setup structure-
activity relationships, I would recommend the product, ISIS, sold by MDL
(Contact Randy Helmonds 510-895-1313).  There is a version available for
both the Mac and the PC.  There is also a chemical draw program associated
with the database for creating your own structures for import. They have a
demo disk available which is a real working copy of the program minus the
ability to print and save.  There is another chemical database available
>from CHemical Design Inc. (201-529-3323) called ChemX.  If you are
interested in structurally oriented relational databases, I think these
products will be more suited to your application than Oracle (which is not
structurally/graphically oriented).

===

>From [email-masked]  Sat Nov 13 07:49:08 1993

If you aren't totally committed to your solution, you might consider also
using Daylight or Tripos Unity for your problem.  Daylight is very
flexible.  You would keep all the data in one database.  Jeff Blaney built
a very nice inventory system while he was at DuPont.  Old versions run on
VMS, new C/toolkit on Unix.

===

>From ucdavis.edu!lith!kestas  Sun Nov 14 04:22:14 1993

	We used MACCS/Rdb to create an inventory system. One thing to be
aware of is that we were unable to create one-to-many relations from MACCS,
so we do not have the structural part normalised. Our biodata is on ORACLE.
This is due strictly to political considerations.
	You could also try MDL's ISIS/BASE, but it is about $4000 per
user for licenses.

===

>From mdlag.ch!odin.mdlag.ch!stevew  Mon Nov 15 03:55:27 1993

Most of our customer's tend to use MACCS together with one of the three
major RDBMS systems - Oracle, Ingres or Rdb - linked via the MACCS Database
Interface Module. This gives much greater flexibility than trying to place
ALL your data in a MACCS database itself, especially in terms of database
admin., security and data loading/updating.

There is now a trend to move to "open" client-server architectures, a trend
which the ISIS product line now addresses. You can build the same sort of
system with ISIS, placing your structures and structure-related data in a
MACCS database, and your bio data in one of the 3 RDBMS systems, and link
these in a mixed computer/networking environment with much greater
flexibilty and power than is possible in the MACCS environment. The ISIS
end-user interface on the PC/Mac/SGI allows the end-user chemist or
biochemist a much richer environment for report generation, data analysis,
etc.

There is a custom CIMS (Chemical Inventory Management System) application
for MACCS (uses the Database Interface Module to Oracle, Ingres or Rdb),
which is quite widely used and can readily be modified, and two ISIS
chemical inventory systems which have now been built for/by individual
customers.

===

>From [email-masked]  Mon Nov 15 15:35:43 1993

I got your note on using MACCS to set up a database system.  Have you looked
at the software from Daylight?  It is MUCH cheaper and more versatile than
MACCS- for example it has similarity searching built in, whereas you must buy
the power search module from MDL to get that in MACCS.  I also runs on various
unix workstations such as the SGI we are using.  We are in the process of 
setting up an inventory system based on their software.  We already use it
to search the ACD database (which we bought from MDL and converted). 

=== End of Summary.