Computational molecular design of sulfonamides based on immune network modeling

Nowadays, the establishment of effective methods of QSAR (Quantitative Structure Activity Relationships) to predict the properties of new chemical compounds and directional computational molecular design of drug compounds are the most important and urgent tasks of bioinformatics. The article proposes a technology based on immune network modeling to determine the substance of new drug compounds. There was presented the algorithm for the modeling of the dependences "structure-property" on the example of sulfonamides with different duration of action based on the biological approach of artificial immune systems. There was designed component-oriented approach for computational molecular design of new drug compounds based on immune network modeling. The proposed intelligent technology allows to analyze the hidden (latent) relations between the descriptors, to decrease the training time for the immune network and to use the descriptors of different levels.