CICLOPS
"End-User" Support
for
Combinatorial Chemistry

Alberto Gobbi, Dieter Poppinger,
Bernhard Rohde
Ciba, Basel

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Abstract

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.

Outline

• History
• Monomer Toolkit
• Modules of CICLOPS
• Data Model
• Introductory Demo
  
• Full Demo

History

Monomer Toolkit

• Example:
  One pot two component mixture synthesis

Monomer Toolkit

CHORTLES: Placenta1.[Daniel;Susanne]1

CHUCKLES:
Placenta1.Daniel1
Placenta1.Susanne1

Monomeres:
$MONO<Daniel>MDEF<[He]&1>
MNAM<Daniel Rohde>|
$MONO<Susanne>MDEF<S[He]&1>
MNAM< Susanne Rohde> |

Monomer Toolkit

• Library:
  [Daniel;Susanne;Julia;Cornelia]
• Pools:
  [Daniel;Susanne]
  Julia
  Cornelia

Modules of CICLOPS

Modules of CICLOPS

Data Model of CombiChem
BB / BBR Database

• SubTDTs (= Rows) under
  Building Block SMILES
• Edit List Paradigm
• Key Data Fields:
  BBN, BBTYPE, BBISM, BBRNR, BBRISM
• BBTYPE Tags Chemistry
• Genuine vs. Virtual Building Blocks
• Extensive Validation
• (Controlled) Duplication Allowed

Data Model CombiChem
CCL Database

• Edit List Paradigm
• Graphical CHORTLES Editor
• CGL Assignment
• Enter Library => Expand into Pools
• Some Validation
• Reporting

Data Model of CombiChem
Property Database

• Only Non-Structural Data CGL as Link
• Custom Database Engine,
  But Could Be Any DBMS
• Emphasis on Corporate "Standards"
• Data Duplicated into CCL Database
  for Browsing and Searching

Introductory Demo

• WinMerlin for Libraries
  
• Quick Diversity Selection
  
• Glimpse at BBEditor
  
• Glimpse at CCLDBEditor

Full Demo

• Building Block Entry
  
• Diversity Selection
  
• Combinatorial Libraries and Pools
  
• Deconvolution