Axel Drefahl - Similarity-based search and evaluation of environmentally relevant properties for organic compounds in combination with the group contribution approach

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  Publication Details (including relevant citation   information):

  J. Chem. Inf. Comput. Sci., 1993,   33 (6), pp. 886-895.


  A novel knowledge-based data evaluation system for organic   compounds, DESOC, has been developed. DESOC comprises a   compound/property database and several modules for the prediction   of properties. The database contains compounds that are   represented by SMILES notations. Property data are Antoine   coefficients for temperature-dependent vapor pressure   calculations, aqueous solubility data at 20 and 25   ºC, and partition coefficients for the system   air/water, 1-octanol/water, and soil/water. DESOC includes   routines for data retrieval, similarity-based search, and   property estimation. Estimation of a query property is based on   (1) identification of database compounds structurally related to   the query, (2) recognition of the structural difference between   query and database compounds, and (3) translation of the   structural difference into the corresponding property difference.   A new approach, the group interchange method (GIM), is introduced   for the representation and analysis of structural differences   between similar compounds. Compounds are related to each other in   terms of elementary group operations. These operations are   encoded as linear notations using the grammar of SMILES. The   performance of DESOC is illustrated by protocol files generated   for selected queries.

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