Pharmacoinformatics
In silico methods include databases, quantitative structure-activity
relationships, similarity searching, pharmacophores, homology models
and other molecular modeling, machine learning, data mining, network
analysis tools and data analysis tools that use a computer. Such
methods have seen frequent use in the discovery and optimization of
novel molecules with affinity to a target, the clarification of
absorption, distribution, metabolism, excretion and toxicity
properties as well as physicochemical characterization.
The use of information technology is indispensable in drug discovery and development. No drug is developed without significant support by computational techniques. These include mining of genomes of pathogenic organisms for potential targets, prediction of the structure and function of target macromolecules, ligand- and target-based in silico screening for first hits, compound library shaping, design and optimization of lead compounds, prediction of ADMET properties and off-pharmacologies, up to selectivity.
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The use of information technology is indispensable in drug discovery and development. No drug is developed without significant support by computational techniques. These include mining of genomes of pathogenic organisms for potential targets, prediction of the structure and function of target macromolecules, ligand- and target-based in silico screening for first hits, compound library shaping, design and optimization of lead compounds, prediction of ADMET properties and off-pharmacologies, up to selectivity.
Links