Synonyms
Definition
Computational chemistry uses physics-based algorithms and computers to simulate chemical events and calculate chemical properties of atoms and molecules. In drug design and discovery, diverse computational chemistry approaches are used to calculate and predict events, such as the drug binding to its target and the chemical properties for designing potential new drugs.
Overview
Computational methods are nowadays routinely used to accelerate the long and costly drug discovery process. Typically, once the drug discovery target is selected, drug discovery activities are divided into those for (1) the hit identification phase, in which the aim is the identification of chemical compounds with a promising activity toward the target; (2) the lead generation phase, in which hit compounds are improved in potency against the target; and, finally, (3) the lead optimizationphase, in which lead compounds are optimized, generating drug-like...
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Palermo, G., De Vivo, M. (2015). Computational Chemistry for Drug Discovery. In: Bhushan, B. (eds) Encyclopedia of Nanotechnology. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6178-0_100975-1
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DOI: https://doi.org/10.1007/978-94-007-6178-0_100975-1
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