Schering-Plough 3-D: A web-based application to share 3-D project information

COMP 195

Johannes Voigt, johannes.voigt@spcorp.com1, Ravi Radhakrishnan2, and Corey Strickland1. (1) Schering-Plough Research Institute, 2015 Galloping Hill Road, Kenilworth, NJ 07033, (2) Structural Chemistry, Schering-Plough Research Institute, 2015 Galloping Hill Road, Kenilworth, NJ 07033
A web-based application based on the WebLabViewer 4.0 Active X control (Accelrys) was developed at the Schering-Plough Research Institute to allow easy sharing and exchange of 2D and 3D project data between Structural Chemists, Medicinal Chemists, and Biologists. The molecular representation (lines, sticks, ball&stick etc.) and color of ligands and protein structures can be easily changed. Molecular objects can be turned on and off intuitively, and surfaces can be calculated and displayed. Since structures are loaded on demand, there is no intrinsic limit for the number of structures. Several projects include up to 300 in-house X-ray structures and up to 5,000 modeled and docked structures. The same XYZ-space is used for related projects. Thus e.g. in-house, published, and modeled structures of various kinases or proteases respectively can be compared. Browsing and selecting molecules is aided by 2D-structure image links and hierarchical organization into subsections. Text, substructure, and similarity searches can be made. Sessions can be saved or loaded into DS Viewer Pro 5.0 (Accelrys) allowing manipulation and easy generation of high quality graphics for reports and presentations. The tool also helps the crystallographers and modelers to organize their data, e.g. structures can be automatically loaded back into Maestro 7.0 (Schrödinger Inc.) via a cgi-script and a Maestro-Python script. An example using published aspartic protease structures from the PDB is presented to demonstrate the scope of this tool.

Poster Session -- Sponsored by Novartis Institutes for BioMedical Research
6:00 PM-8:00 PM, Tuesday, 30 August 2005 Washington DC Convention Center -- Hall A, Poster

8:00 PM-10:00 PM, Monday, 29 August 2005 Washington DC Convention Center -- Hall A, Sci-Mix

Division of Computers in Chemistry

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005