Abstract
Most of pharmaco-informatic projects are initiated from information stored in large databases of chemicals. The compounds are systematically characterized by numerical descriptors in order to manage this information and obtain some kind of chemical-biological relationships by similarity/diversity analysis, QSAR development for ADMET predictions, chemical space navigation for the selection of drug subspaces, drug-like and lead-like selection, or substructure searching. Online small molecule databases contain extensive biochemical and pharmacological information about drugs, their mechanisms of action and their targets. These web-based services provide tools for rapid data retrieval, integration and comparison of biological screening results, exploratory structure–activity analysis, and target selectivity examination. These searchable databases are fully support extensive text, sequence, chemical structure and relational query searches. Potential applications include in silico drug target discovery, drug design, docking or screening, drug metabolism prediction, drug interaction prediction and general pharmaceutical education.
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