A team from the Faculty of Chemistry at the Warsaw University of Technology (PW) has developed a new drug design procedure that can be used when few experimental data are available on the molecular mechanisms of a disease and its treatment modalities. The results of the work have been published in the Journal of Biomolecular Structure and Dynamics. 

According to the university, the developed procedure is the result of the work of a student, Stanisław Kulczyk, and Dr Eng. Mariola Koszytkowska-Stawińska, professor of engineering at PW.

‘We used a method that involves designing a drug based on the structure of the protein interacting with it, which reduced the amount of experimental data needed,’ says Prof. Koszytkowska-Stawińska. 

The first method was combined with a second method using smaller, known structural fragments (fragment-based approach). This accelerated the design process.

The second stage of the procedure involved giving the pre-designed molecules the most favourable properties from the point of view of their potential medical application, explains Stanisław Kulczyk. This stage was carried out using a proprietary computer algorithm.

Read more:

https://www.tandfonline.com/doi/abs/10.1080/07391102.2022.2110519?journalCode=tbsd20