In silico drug design an intro

different strategies and an introduction of in silico drug design

1. S.Prasanth Kumar, S.Prasanth Kumar,
BioinformaticianBioinformatician
Pharmacogenomics & Drug Design
in silicoin silico Drug Design - An Introduction Drug Design - An Introduction
S.Prasanth Kumar, S.Prasanth Kumar,
BioinformaticianBioinformatician
S.Prasanth Kumar
Dept. of Bioinformatics
Applied Botany Centre (ABC)
Gujarat University, Ahmedabad, INDIA www.facebook.com/Prasanth Sivakumar
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2. From Scratch
Drug discovery is mostly portrayed as a
linear, consecutive process that starts
with target and lead discovery, followed
by lead optimization and pre-clinical in
vitro and in vivo studies to determine if
such compounds satisfy a number of pre-
set criteria for initiating clinical
development

3. Cost & Time

4. Traditional Approach
Poor pharmacokinetics (39%), lack of efficacy (30%),
animal toxicity (11%), adverse effects in humans
(10%) and various commercial and miscellaneous
factors.
Synthesizing compounds in a time-consuming multi-step processes
in vivo biological screens
Promising candidates
Pharmacokinetic properties, metabolism and
potential toxicity
Investigation (Screening)
Failures
90
%

5. in-silico Drug Design

6. in-silico Drug Design
in silico methods can help in identifying drug targets via
bioinformatics tools
Major roles of computation in drug discovery are
Virtual screening & de novo design
in silico ADME/T prediction and
Advanced methods for determining protein-
ligand binding