Structure Based Drug Design
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Computational Structure-based Drug Design • Fragment-based drug design • Hit and Leads by structural design Molecular Modelling Mini Tutorial
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Computational structure-based drug design. Fragment-based drug discovery approach.
Transcript of Structure Based Drug Design
Computational Structure-based Drug Design
• Fragment-based drug design
• Hit and Leads by structural design
Molecular Modelling Mini Tutorial
Discovery of a new drug is a long and costly process
Target Validation
Lead optimizationHit discovery
Time 20 - 40 Months
Value 2.5 – 7 MillionsSource: Bogdan, B and Villiger, R. Valuation in Life Sciences, 2007, Springer
Molecular Modelling Mini Tutorial
The risk of failure is very high
Drug development success rates
Disease Group Rate
Central nervous system 14.5%
Cardio vascular 17.5%
Immunology 15.4%
Infections 28.1%
Oncology 15.8%
Reasons of abandonment
Reason Rate
Efficacy 37.6%
Economics 33.8%
Safety 19.6%
Other 9.0%
Source: Bogdan, B and Villiger, R. Valuation in Life Sciences, 2007, Springer
Molecular Modelling Mini Tutorial
Molecular Modelling can help to reduce the drug development time and risk of failure
• Target structural characterization
• Development of focused libraries for hit discovery
• Lead development and optimization
• Target:drug structural characterization
Computational chemical and structural biology applied to:
Molecular Modelling Mini Tutorial
Innovative drug development platforms
Fragment-based drug design approachOne of the most important advance in drug discovery
Drug candidates are built inside the target binding site using small moleculefragments
Target structure Target structure Target structure
Lead fragment Fragment grow Drug candidate
Micromolar affinity Millimolar affinity nanomolar affinity
Molecular Modelling Mini Tutorial
Detailed target:drug candidatestructural characterization
Support you Medicinal Chemistry
decisions with our structural and
modelling information
Get a structural picture of how
your drug candidates interact
with your target
Molecular Modelling Mini Tutorial
Molecular Modelling can support your research & development effort on:
• Target structural characterization
• Focused libraries for Hit and Lead discovery
• Lead potency and selectivity optimization
• Natural product redesign
• Structure characterization
Molecular Modelling Mini Tutorial
Dr. Nuno MicaeloResearcher, Aveiro University
