Spotlight on computer-aided drug design

Computer-aided drug design (CADD) encompasses a wide range of computer-based techniques, commonly used by pharmaceutical companies in drug discovery to reduce costs, increase the hit rate of novel lead compounds and guide lead optimization. This spotlight will highlight recent developments in CADD, as well as notable ways computational chemistry, artificial intelligence and big data are being applied to the discovery of novel therapeutics. 

Computational Medicinal Chemistry – A Primer and Call for Contributions

Computational medicinal chemistry is a wide field covering many different methods including mainstays in the computational chemistry scene such as (3D-)QSAR or ligand docking as well as more recent or new developments including, among others, ADMET models, SAR visualization techniques, or multi-parameter optimization methods. In addition, compound data mining is increasingly being recognized as a valuable source of information for medicinal chemistry projects.
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Feb 20, 2015