Molecular Operating Environment

Molecular Operating Environment 
Chemical Computing Group (CCG) 
Reviewed by Susan Boyd
CompChem Solutions

The latest release of Chemical Computing Group’s (CCG) Molecular Operating Environment (MOE) 2005.06 will bring a smile to the faces of chemists across the industry. 

Many molecular modellers will already be familiar with the excellent previous version of MOE, with its wide-ranging, flexible and high-quality modelling tools that span the range from protein modelling applications through to chemoinformatics and statistical data analysis tools.  

The latest release has an emphasis on 2D display of structural information and innovative solutions for presenting modelling data to project scientists.  

Now, chemist-friendly 2D depictions of pharmacophore search hits, docking studies etc can be output to either hardcopy documents or to web pages that can be viewed from any standard browser.

Some useful new descriptors have been added, including calculation of aqueous solubility and shape-based fingerprints. 

The docking algorithm itself has been modified and users can now choose from a selection of ligand placement methods, optionally filter hits using a pharmacophore query and obtain much higher throughput docking than before.The scoring algorithm is based on a modified estimation of the enthalpic contribution to the binding free energy. 

A new pharmacophore elucidator has been developed that computes an optimal pharmacophore from a set of overlain molecules to correlate with user-supplied activity data. 

Many new features have been added across the board, but the new printable sequence editor, with the ability to copy/paste to/from ISISDraw and ChemDraw and the new, improved molecular sketcher (now with an ’undo’ button) are some of my personal favourites.

For further information contact Steve Maginn at smaginn@chemcomp.com