CICLOPS: "End-User" Support for Combinatorial Chemistry

"End-User" Support
Combinatorial Chemistry

Alberto Gobbi, Dieter Poppinger,
Bernhard Rohde
Ciba, Basel


This talk will explain and demonstrate the Ciba Combinatorial Chemistry support.
The system is designed to be used by medicinal chemists in their day-to-day work. Main uses are building block reagent (i.e. starting material) selection, design of libraries, and deconvolution of mixtures.
It consists of a general Daylight database browser frontend, a form based data entry application, a set of databases, and a number of support programs to be run over night to compute descriptors and transfer data between different databases. The client programs are written using a combination of VisualBasic and C using the Daylight Remote Toolkit. The server programs utilize existing programs (both commercially available and proprietary) for descriptor calculation.
Some support for the client programs is implemented on the server through the use of program objects which encapsulate comprehensive "metacommands." These program objects are also used by some of the server programs to provide services like conversion of reagents into building blocks and monomer definitions and analysis of combinatorial library properties.



Monomer Toolkit

Monomer Toolkit

Monomer Toolkit

Modules of CICLOPS

Modules of CICLOPS

Data Model of CombiChem
BB / BBR Database

Data Model CombiChem
CCL Database

Data Model of CombiChem
Property Database

Introductory Demo

Full Demo