Name: Cluster using Murcko Assembly

Author: Moises Hansan
Version: 1.0

Created: 10/2005

Modified: 7/2007

Purpose: Group molecules that share a common Murcko assembly. A Murcko assembly for each molecule is defined by its ring systems plus any chains connecting them. All aliphatic chains are trimmed from the molecule. Based on: "The Properties of Known Drugs. 1. Molecular Frameworks" Bemis, G. W., Murcko, M. A., J. Med. Chem., 1996, 39; 2887-2893.

Requirements: PP Server 6.1.1, Chemistry Collection

O/S: Windows and Linux

Limitations: Murcko assemblies are defined only for molecules with rings. Molecules without rings will be filtered out by this protocol. They will not appear in the final grouping.

Keyword: Murcko, rings

Contents: Cluster using Murcko Assembly.xml

Installation:

1. Drag and drop the XML file into the white workspace of the Pipeline Pilot client.
2. Run the protocol.