World Wide Web as a graphical user interface to program macros for molecular graphics, molecular modeling, and structure-based drug design

In this article we describe how the World Wide Web (WWW or Web) has been employed to provide access to computational chemistry software and protein structure data via program macros. We show how the combination of Web technology and macros can automate both the running of chemistry software and the...

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Bibliographic Details
Published in:Journal of molecular graphics 1996-10, Vol.14 (5), p.280-282
Main Authors: Taylor, N.R, Smith, R
Format: Article
Language:English
Subjects:
chemical structure
computer graphics
computer techniques
information services
Online Access:Get full text
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Summary:In this article we describe how the World Wide Web (WWW or Web) has been employed to provide access to computational chemistry software and protein structure data via program macros. We show how the combination of Web technology and macros can automate both the running of chemistry software and the execution of complex operations on protein structures. The current version of the system supports the molecular visualization packages GRASP, RASMOL, MOLVIEWER-OGL and INSIGHT95, and the ligand design tool GRID and includes more than 175 inhouse protein-ligand complexes. The approach enables inexperienced users to confidently make full use of sophisticated modeling techniques by offering only sensible options, hiding parameter settings, and controlling program invocation and macro execution. Our interface provides both the expert and non-expert alike with powerful tools for protein structure visualization, molecular modeling, and rational drug design.
ISSN:0263-7855