What is Chemoinformatics?
Definition
Methods
Applications
Overlaps
Definition
“The application of informatics methods to solve chemical problems”
Methods
· Databases of chemical structures
o Searching
§ Similarity methods
§ QSAR
§ Virtual screening
o Creating
§ Computational library design
§ Molecular enumeration
§ Combinatorial chemistry
· Chemical structures
o 2D
§ Graph theory
o 3D
o Plus other information
§ Calculated properties
§ Experimental values
· High throughput screening
· Databases
o Can be very large (103-1012 compounds)
o Often biologically active
Applications
· Pharmaceutical
o Biggest area of interest/development
· Agrochemical
· Food chemistry
Overlaps
· Computer science
· Information studies J
· Bioinformatics
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