Chemistry informatics /in-silico methods are well suited for screening, priority setting and targeted design of chemicals.


Setting of priorities

Computer-based methods are suited for the fast and systematic selection of chemical materials by means of rapid screening. With computer-based methods, the chemical materials and pharmaceutical ingredients which contain one or more interesting structural elements or exhibit certain properties can be quickly and securely searched in a list.
This can be used in the planning of experimental tests to select the preferred chemicals for testing. In this way, for example, all chemicals which appear to be mutagens or carcinogenics can be searched out from a list and only those which do not exhibit these properties be further experimentally analysed.


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© EDC Chemical Consulting | Wed, October 27th, 2021