Metody eksploracji baz danych w poszukiwaniu nowych reguł projektowania leków

Abstract

The pharmaceutical industry has been one of the most lucrative business areas of all time. However, faced with numerous problems in recent years, it appears to be declining. Despite the use of the latest technology, there has been no significant improvement which would result in the implementation of new, better, and more innovative pharmaceuticals. The aim of this study was to optimize the database exploration and analysis methods in terms of determining trends in pharma R&D and to propose strategies to facilitate the process of drug development. This study shows the synergy between the numerous research methods in several scientific fields, such as chemistry, computer science, economics and pharmacy. Thus, the calculated chemical descriptors and economic parameters were used in statistical analysis. Moreover, comparative analysis of trends and developments, both in science and the pharmaceutical industry, has been presented. Thus, an effort was made to explain the role and impact of the market for the trends in pharma which could encourage changes in the drug structure. A population of FDA drugs were collected, characterized by drug-like and drug-age properties and additional implementation of the fragmentation algorithms helped to understand the topology of the investigated drug population. In summary, the analysis revealed many interesting trends in drug development in recent years. The study shed new light on the known methods for the design of active compounds.