Pharmacophore modeling in computer aided drug design is generally applied in three domains the first is the definition of relevant pharmacophoric features in a drug molecule necessary to achieve a certain biological effect and to establish clear structure activity relationships it is the authors view that molecular modeling has . Topics in molecular and structural biology institute of cancer research sutton surrey uk watson fuller department of physics university of keele uk applications of artificial intelligence in molecular modelling and drug design a r leach 211 1 introduction 211 2 search 214 3 expert systems 222 4. The application fields of molecular modelling regard computational chemistry drug design computational biology and materials science the basic computational technique to perform molecular modelling is simulation molecular simulation techniques requires specific additional computational and software requirements ebejer et al 2013. The place of molecular modelling in drug design is now firmly established molecular modelling and drug design contains chapters from among the best young scientists in industry and academia they present many of the new methods available as well as describing the correct use of more established techniques. Molecular modeling computer aided drug design in vitro cell based assays structure based drug discovery is central to the efficient development of therapeutic agents and to the understanding of metabolic processes the traditional way of drug discovery is the experimental screening of large libraries of chemicals against a biological target
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