Purpose. To predict water solubility, lipophilicity and mutagenicity of biologically active organic compounds.
Specifications. The expert system is implemented as a computer program designed for operation in Windows XP/Vista/7/8/10 operating systems. Recommended configuration: Pentium III and above, from 1 Gb of RAM, 250 Mb of hard disk space. Input information: a file with the structural formula of an organic compound. Initial information: provided parameter values.
Area of use. Medicine, pharmacology.
Advantages. The expert system has no analogues in Ukraine and meets world standards for predicting water solubility, lipophilicity and mutagenicity of biologically active organic compounds.
Description. Based on the structural formula of an organic compound, the expert system predicts its water solubility, lipophilicity, and mutagenicity (Ames test). The predicted values of these properties can be used as a filter in medicinal chemistry to create new drugs and biologically active compounds; make it possible to replace a high-quality study of these properties with a computer experiment.