Name: RECAP - REtrosynthetic Combinatorial Analysis Procedure

Author: Rahim Lila

Version: 2.0

Created: 7/2003

Modified: 5/2004 - v1.1 - Component upgraded
9/2007 – v2.0 - Component upgraded, and help text revised/added.

Purpose: Implementation of the REtrosynthetic Combinatorial Analysis Procedure (RECAP) within Pipeline Pilot.

The use of combinatorial chemistry for the generation of new lead molecules is now a well established strategy in the drug discovery process. Central to the use of combinatorial chemistry is the design and availability of high quality building blocks (fragments) which are likely to afford hits from the libraries that they generate. Retrosynthetic Combinatorial Analysis Procedure (RECAP) is a computational technique that electronically fragments molecules based on chemical knowledge. To generate the fragments, the input molecules are put through a user defined reaction(s) (Reactions). Substructures designated by the user within the input molecules are protected from the reaction(s) (ProtectedSubstructures). An array of canonical smiles for each generated fragments (RCAP_FP) for each input molecule is added to the data stream.

For more information on RECAP: J. Chem. Inf. Comput. Sci. 1998, 38, 511-522

Requirements: Pipeline Pilot 6.1.1 or higher, Chemistry Collection

O/S: PP Server Windows and Linux
PP Client Windows

Limitations: None

Keyword(s): RECAP, Retrosynthetic Combinatorial Analysis Procedure

Contents: RECAP.xml
RECAP folder - example input files
* protect - substructures within input molecules to protcet from reaction
* reactions - recations used to generate RECAP fragments

Installation:
1. Drag the componentinto the Pipeline Pilot client workspace, or drag and drop it on one of the Pipeline Pilot client explorer tabs to import it directly in the protocol database.
2. Make sure the ProtectedSubstructures and Reactions parameters on the 'Calculate RECAP_FP' are pointing to the proper locations. The default location for the example data is your user folder on the Pipeline Pilot server.
3. And just run the protocol!