Publishing a review article in a journal of such high standing represents a significant scientific achievement for the young researcher and confirms the high level of research conducted within the university’s units. In addition to Tomasz Szostek, the co-author of the paper is Dr. hab. Daniel Szulczyk from the Chair and Department of Biochemistry of the Faculty of Medicine.
What are activity cliffs?
The article titled “From obstacle to design advantage: Activity cliff aware modeling for small-molecule drug discovery” addresses one of the key and most current issues in modern drug discovery, namely the use of so-called activity cliffs in modeling structure–activity relationships for active compounds.
Activity cliffs refer to situations in which very small structural changes between highly similar chemical molecules lead to disproportionately large differences in biological activity. They reveal the nonlinearity and discontinuities in structure–activity relationships, challenging the classical assumption that similar structure implies similar activity. For this reason, "activity cliffs" represent both a significant challenge for predictive models and a valuable source of knowledge supporting rational in silico design of compounds (design with the use of computer-based methods).
What is new in our researchers’ article?
The work of the researchers from the Medical University of Warsaw redefines the traditional approach to activity cliffs, which have typically been regarded as a problem that complicates the prediction of biological activity. The authors demonstrate that this phenomenon can become a consciously exploited design advantage, particularly in the context of modern cheminformatics methods and artificial intelligence applied to the design of small-molecule drug candidates. This topic aligns perfectly with current global research trends at the intersection of molecular biology, computational chemistry, and AI.
About Drug Discovery Today
Drug Discovery Today (Impact Factor 7.5, CiteScore 16.0) is one of the leading journals in the field of drug discovery and development. It publishes high-impact scientific papers that are widely cited and addressed to an international audience of researchers and representatives of the pharmaceutical industry. Publication in the journal highlights the quality, relevance, and importance of the presented research.
The full article is available on the ScienceDirect website