Subject: Our papers on Combinatorial Library Design (fwd)

From: Weifan Zheng <[email-masked]>
Date: Wed, 18 Dec 1996 17:09:12 -0500

Dear Colleagues:

I'd like to announce our papers related to computational 
combinatorial chemical library design. The title and brief description of 
these papers are enclosed. If you are interested in getting
preprints of these papers, please send me an email.

Weifan Zheng 

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Weifan Zheng
Laboratory for Molecular Modeling
School of Pharmacy
University of North Carolina at Chapel Hill
NC 27599-7360, USA
Tel.: (919) 966 3459
Email: [email-masked]
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The first two papers employ the principle of molecular similarity and
QSAR to the design of combinatorial chemical libraries (peptoid, peptide 
and others in principle).

The third paper deals with the design of diverse libraries and sampling of
large databases for biological testing. It uses Simulated Annealing to
optimize the "diversity functions" to guarantee that the selected
compounds are uniformly distributed in the descriptor space. 

1. FOCUS-2D: A New Approach to the Design of Targeted Combinatorial Chemical 
Libraries Using Simulated Annealing and Topological Index Based Molecular 
Similarity Metrics.
 
2. Application of Genetic Algorithms and Topological Index-Based Fitting 
Functions in the Design of Combinatorial Chemical Libraries.
 
3. Simulated Annealing Guided Evaluation (SAGE) of Diversity: A Novel 
Computational Tool for Diverse Chemical Library Design and Database Mining.