In silico method for studying property combination of traditional Chinese herbs

This paper discusses the composition of prescription qualitative, quantitative design principles and methods based on herbal property combination, describing the method application in new prescription design.

Qualitative property-combination pattern (PP) calculation was based on bipartite graphing and performing a greedy algorithm which was designed to optimize obtaining a new herbal prescription. Quantitative PP calculation was based on the qualitative computation. To calculate the Euclidean distance for the PP of the new prescription, an optimized algorithm for solving the unknown minimum Euclidean distance was used with, the new weighted proportions. Finally, non-linear optimization software was used to find the minimum Euclidean distance.

Using the PP of classic prescription Large Yin-Nourishing Pill, applying quantitative PP calculation a new prescription was created. Mathematical algorithms based on property combinations of traditional Chinese herbs can be applied to identify compatibility and synergies of herbs within prescriptions, especially classic formulas.

In silico methods can then be used to create new prescriptions or modify existing ones depending on need. This type of automated approach may increase efficiency in designing new drugs based on Chinese herbs.