IN CEREBRO METHODS: A NEW RESEARCH PARADIGM IN MEDICINAL CHEMISTRY AND DRUG DESIGN
DOI:
https://doi.org/10.11603/mcch.2410-681X.2026.i2.16362Keywords:
КЛЮЧОВІ СЛОВА: in cerebro; медична хімія; дизайн лікарських засобів; когнітивне моделювання; штучний інтелект; in silico; методологія науки;Abstract
Introduction. Modern medicinal chemistry is primarily based on the application of in silico, in vitro, and in vivo methods, which define the main stages of the discovery and investigation of new drug candidates. However, the classical framework does not account for the stage of scientific idea formation, problem definition, conceptualization of therapeutic targets, and prediction of the properties of future drugs. In this context, the concept of in cerebro is proposed as a new cognitive stage of medicinal chemistry that precedes computational, laboratory, and biological methods of verification. Aim of the Study. The aim of this work is to provide a theoretical and methodological substantiation of the in cerebro concept as a new stage in rational drug design, to determine its place within the structure of modern pharmaceutical research, and to analyze the role of cognitive reasoning and artificial intelligence (AI) in the formation of innovative therapeutic concepts. Materials and Methods. The study employed systemic, epistemological, interdisciplinary, and prognostic approaches. To evaluate the role of AI, elements of the analysis of modern digital technologies in medicinal chemistry were applied. Results and Discussion. The expediency of distinguishing the in cerebro stage as the primary cognitive level of drug discovery has been substantiated. It has been established that in cerebro is not an alternative to traditional methods of medicinal chemistry but rather serves as their methodological foundation. It is demonstrated that the implementation of the in cerebro concept may potentially reduce the duration of the early stages of drug development, decrease the number of non-promising syntheses, and optimize financial expenditures. Special attention is devoted to the role of AI as a tool for the cognitive enhancement of the researcher. It has been determined that AI systems are capable of expanding the space for hypothesis generation; however, they cannot replace human critical thinking, intuition, and scientific reflection. Conclusions. The in cerebro concept is proposed as a new methodological paradigm in medicinal chemistry and rational drug design, describing the cognitive stage of scientific concept formation prior to its computational and experimental verification. It is shown that the application of the in cerebro method allows reconsideration of the researcher’s role as the central carrier of conceptual thinking and the integrator of interdisciplinary knowledge. It has been established that the future development of medicinal chemistry will largely depend on the combination of human cognitive potential with AI capabilities within a new model of hybrid scientific reasoning.
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