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      In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling : In silico pharmacology for drug discovery

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      British Journal of Pharmacology
      Springer Science and Business Media LLC

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          Abstract

          Pharmacology over the past 100 years has had a rich tradition of scientists with the ability to form qualitative or semi-quantitative relations between molecular structure and activity in cerebro. To test these hypotheses they have consistently used traditional pharmacology tools such as in vivo and in vitro models. Increasingly over the last decade however we have seen that computational (in silico) methods have been developed and applied to pharmacology hypothesis development and testing. These in silico methods include databases, quantitative structure-activity relationships, pharmacophores, homology models and other molecular modeling approaches, machine learning, data mining, network analysis tools and data analysis tools that use a computer. In silico methods are primarily used alongside the generation of in vitro data both to create the model and to test it. Such models have seen frequent use in the discovery and optimization of novel molecules with affinity to a target, the clarification of absorption, distribution, metabolism, excretion and toxicity properties as well as physicochemical characterization. The aim of this review is to illustrate some of the in silico methods for pharmacology that are used in drug discovery. Further applications of these methods to specific targets and their limitations will be discussed in the second accompanying part of this review.

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          Author and article information

          Journal
          BPH
          British Journal of Pharmacology
          Springer Science and Business Media LLC
          00071188
          September 2007
          September 2007
          January 29 2009
          : 152
          : 1
          : 9-20
          Article
          10.1038/sj.bjp.0707305
          1978274
          17549047
          b7aa55a1-cf58-46e1-ad45-abcd6f31f76f
          © 2009

          http://doi.wiley.com/10.1002/tdm_license_1.1

          http://onlinelibrary.wiley.com/termsAndConditions#vor

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