60 / 101
Biophysics in the Understanding, Diagnosis, and Treatment of Infectious Diseases Poster Abstracts
55
16-POS
Board 16
An Interactive Online Homology Modelling Tool to Assist with Protein Structural Studies
Rowan A. Hatherley
, David K. Brown, Ozlem Tastan Bishop.
Rhodes University, Grahamstown, South Africa.
Homology modelling has become a fundamental technique in protein structural studies and in
silico drug development involving proteins with no solved structures available in the Protein
Data Bank (PDB). Advances in structural prediction have led to the development of a number of
automated modelling servers, which focus on modelling protein structures with only a sequence
as required input. These can incorporate threading and ab initio techniques which are especially
useful for challenging targets, when homology modelling may not be suitable. Unfortunately, the
advanced algorithms of these tools leave the user unable to follow the modelling process or
adjust parameters to achieve a better model. Presented here is a homology modelling tool which
has been designed to allow users to interactively control each stage of the modelling process,
using the program MODELLER. The tool aims to be transparent, allowing users to know which
programs are being used and what parameters are being passed to these. The scripts for the tool
were written in Python and integrate a number of different programs. Collectively these help
users to identify and evaluate templates, to perform alignments, to perform modelling and
evaluate the models produced. Users are given the ability to revisit any of the steps in the process
and make modifications as they see fit. A web interface has been developed that provides
academic users with access to this tool for their own research purposes. It has been designed as a
single-page application and is easy to use, intuitive and allows modelling results to be
reproducible. This tool has been designed for use by researchers with varying degrees of
experience in structural bioinformatics and will be a great help to protein structural studies.