APPROXIMATE MOLECULAR ELECTROSTATIC POTENTIAL COMPUTATIONS - APPLICATIONS TO QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPSстатья
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Web of Science
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Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация:Two new methods for calculating molecular electrostatic potentials are considered, taking into account QSAR requirements. The first of these is based on quantum chemical approximations; the other uses the topology of molecules. A program for displaying potential contour maps generated by various methods is presented. Examples of the successful use of these methods are given.