Subject: QSAR software for combinatorial chemistry

From: [email-masked] (Dr. Daniel L. Severance)
Date: Thu, 12 Oct 1995 13:12:23 -0700

We are looking for software to fulfill the following requirements.  Any
help is appreciated!

Combinatorial Libraries <-> QSAR Analysis.

Interfacing the tracking, robotic screening and data collection of
combinatorial libraries with QSAR software is a difficult task. In many
established companies, the robotic equipment is already in place and generates
screening data in the form of Oracle or Excel tables or the like. The
structural information may be available in a 2D format such as a MACCS.sd file.

We are not aware of any efficient and elegant solutions to generating QSAR
data, which would be applicable to large combinatorial libraries and would not
require significant changes to the existing equipment or statistical analysis
software. Such a solution would allow for the painless clustering of compounds
and the analysis of pharmacophore features within the clusters in an automated
way.

We would be interested in hearing about approaches and solutions (partial or
complete) to this problem.

  Thanks!

-- 
Dr. Daniel L. Severance			[email-masked]
Staff Researcher			Work phone:	(415) 354-7509
Roche Bioscience (formerly Syntex)	Home phone:	(415) 969-5818
R6W-002          		        Fax (Work):  	(415) 354-7363
3401 Hillview Ave                       Palo Alto, CA  94303