Encyclopedia of Nanotechnology

Living Edition
| Editors: Bharat Bhushan

Computational Chemistry for Drug Discovery

  • Giulia Palermo
  • Marco De VivoEmail author
Living reference work entry
DOI: https://doi.org/10.1007/978-94-007-6178-0_100975-1



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.


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...


Monte Carlo Virtual Screening Quantum Mechanic Method Free Energy Landscape Free Energy Perturbation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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© Springer Science+Business Media Dordrecht 2015

Authors and Affiliations

  1. 1.Department of Drug Discovery and Development - CompuNetIstituto Italiano di TecnologiaGenoaItaly
  2. 2.Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and EngineeringEcole Polytechnique Fédérale de LausanneLausanneSwitzerland