Subject: Summary + Question: Databases to support Comb.Chem.

From: Artem Masunov <[email-masked]>
Date: Tue, 29 May 2001 22:56:18 -0400 (EDT)

Thank you all who replied! The summary is below.
 Unfortunately, I only got responces from the vendors (except one)..
 What I hoped to get was input from the users.

 Dear Computational Chemists, experienced in ChemInformatics support for
wet Combinatiorial Chemistry/High Throughput Screening lab!!!
 You researched the market, and selected the greatest value at minimal
maintenence cost. What did you chose? Are you happy/unhappy with what
you got? Please share with us..
 Thank you in advance...
Artem
------------- summary -------------
www.CombiChemLab.com
www.combi-web.com

www.DayLight.com
www.MDLI.com
www.MSI.com
www.Accelrys.com
www.ChemComp.com.
www.ACDlabs.com
www.JChem.com

------------- replies -------------
From: Dr. Guillermo A. Morales <[email-masked]>

 Perhaps you would like to take a look at the Combinatorial Chemistry
Software Section at my site CombiChemLab.com (http://www.combichemlab.com).
 You might find there an option that fits your needs.
-----------------------------------
From: Gavin Shear <[email-masked]>

 Advanced Chemistry Development (ACD) offers various tools for
combinatorial/high throughput applications.  For example, ACD clients are
using our physicochemical (pKa, LogP, LogD, solubility) prediction
software in high throughput drug discovery environments.  These products
also allow the user to create and utilize large training databases to
improve predictions based on experimental data.  Please see:
      http://www.acdlabs.com/clients/pr_pfizer0201.html
 Integration with third party applications such as ISIS/HOST, SpotFire,
and more, is also available, as are tools such as ActiveX controls, and
Java applets for integration to existing solutions.
 For Spectroscopy, and Chromatography, ACD offers SpecManager SQL, and
enterprise solution for processing, databasing and analyzing experimental
data.
      http://www.acdlabs.com/products/glob_sol_lab/spec_manager_sql/
 For analysis of high throughput HNMR spectral plates, ACD/Combi NMR uses
the ACD HNMR prediction engine, along with user trainable databases.
Please see:
      http://www.acdlabs.com/products/spec_lab/complex_tasks/combinmr/
 Please contact [email-masked], or [email-masked] for more
information or visit our website: www.acdlabs.com
-----------------------------------
From:  Dimitri Bondarev <[email-masked]>

 You may want to try out the Molecular Operating Environment from
        http://www.chemcomp.com.
 We do have HTS and virtual combinatorial chemistry tools, and provide a
30-day evaluation (customer support included!). We also have an academic
discount policy.
-----------------------------------
FROM: Dr. Ferenc Csizmadia <[email-masked]>

 JChem is a software for handling chemical databases and structure files.
    http://www.jchem.com
 It runs under both Unix and Windows (even Mac) since it is written in
Java. (At our web site you can try examples running on a Sun machine.)
 We are walking into the area of combinatorial chemistry with a new
module, JKlustor, that can perform diversity calculations and clustering.
    http://www.jchem.com/doc/admin/JKlustor.html
 The software is developed continuously, we are open to suggestions on
future directions. Please let me know if you have any question or if there
are features that you miss.
-----------------------------------
From: Eric Jamois <[email-masked]>

 I just saw your message on the CCL about selecting software for
Combinatorial Chemistry. MSI has a tremendous amount of experience in this
area through its Combinatorial Chemistry Consortium.  I think we have
invested more than any other company in the development of software for
library design.
 Personally, I would approach selecting software from a different angle:
First, evaluate the tools that are out there against my problem and select
the vendor on that basis. Then work with the sales person to fit it in the
budget envelope. This may require that you publish with the software...etc.
-----------------------------------
Thank you all again!