‘in Silco’ Approaches Flashcards
What does in silico refer to ?
Preformed on a computer or via computer simulation
What are the three ways in silico is applied to pharmacologists?
- compute aided drug design and discovery
- bioinformatics
- modelling isolated or whole physiological systems
What is CAD ?
Computer aided design
What is HTS ?
High throughput screening assays
What is the purpose of HTS ?
the integration of technologies
assay thousands of compounds rapidly
in search of biological activity in a disease
to target for drug discovery.
What’s is the problem with HTS ?
Time consuming, maybe 1% of compound will have a hit
What is the purpose of CAD ?
Part of a wider ‘rational drug design’ approach
What does CAD use ?
Structural and functional knowledge of biological target
Databases of chemical structures
What interactions are CAD predictions made about ?
- receptor binding sites
- enzyme active sites
- antibody binding sites
What is one others key feature CAD requires ?
- detailed structural information abt target
- amino acid sequence, protein folding etc
Give an example of a drug developed with CAD
Imatinib
How was CAD used to fin the given example ?
- developed in late 90s for CML
- identified using a virtual screening of candidates against target protein
- 2-phenylaminopyrimidine found to be good ‘fit’
- further CAD used to modify molecule
- Imatinib was the result of
What is bioinformatics ?
Applications of information technology to biology
Provides genetic and structural information about a potential drug target
What does bioinformatics use ?
Databases for comparison or processing of gene and protein sequence information
How is bioinformatics used in pharma ?
- protein structure prediction
- protein structure alignment
- gene sequencing and genomic analysis
Give two examples of modelling systems ?
APOLLO
Organ bath sim
