SEQUENCE STRUCTURE ANALYSIS

LBI20504

WORKSHOP REPORT

NAME : FAIZ NURHAFIZH BIN MUSTAFA

ID : 012012030768
LECTURER : Mr. Venkatamaranan
Workshop Report
Faiz Nurhafizh B Mustafa
0120120030768

1. Title: Computational Drug Discovery Workshop 2016

2. Organizers: Integrative Pharmacogenomics Institute (iPROMISE)

3. Discussion

The workshop was held at UiTM Selangor, Puncak Alam Campus, Selangor,
Malaysia. Around 20 student join the workshop and come from MSU by own transport.
Main focus for the workshop is to provide practical experience on protein homology
modelling, structure based and ligand based drug discovery. The participant can
experience of using Schrodinger: Maestro, small molecule drug discovery suite nd
LigandScout which are commercial packages that implemented in drug discovery
research and pharmaceutical industries.

Participant were given module on homology modelling and molecular docking,

the workshop were very informative start from installing the software up until learning on
the workflow of complete protein structure prediction process from template. The module
instruction is very thorough and there are also facilitators that easily access to help
individual at any point. Yet due to some personnel computer in capabilities, some of the
task was hold or finished a bit late.

Homology modeling, also known as comparative modeling of protein, refers to

constructing an atomic-resolution model of the "target" protein from its amino acid
sequence and an experimental three-dimensional structure of a related homologous
protein (the "template"). Molecular docking is a key tool in structural molecular biology
and computer-assisted drug design. The goal of ligand-protein docking is to predict the
predominant binding mode(s) of a ligand with a protein of known three-dimensional
structure. A pharmacophore is an abstract description of molecular features that are
necessary for molecular recognition of a ligand by a biological macromolecule.

Schrdinger is the scientific leader in developing state-of-the-art chemical

simulation software for use in pharmaceutical, biotechnology, and materials science
research. The completely reimagined all-purpose molecular modeling environment.
Maestro 11 is the completely redesigned interface for all Schrdinger software.
LigandScout is computer software that allows creating three-dimensional (3D)
pharmacophore models from structural data of macromoleculeligand complexes, or
from training and test sets of organic molecules.
4. Result
5. Possible follow-up

To provide much more relation of the module presented and its practicality,
usage, advantage and disadvantage with working environment.