Abstract
Many areas of chemical biology, such as drug discovery, rely heavily on chemical libraries offering compounds usable in the industrial processes. However, the "universe" containing all possible compounds, the so-called chemical space, is vast, and therefore, the libraries store only its representative parts.
Thus, to explore the whole chemical space and to identify all its promising parts containing e.g., drug-like molecules computational methods have to be developed and employed.Many areas of chemical biology, such as drug discovery, rely heavily on chemical libraries offering compounds usable in the industrial processes. However, the "universe" containing all possible compounds, the so-called chemical space, is vast, and therefore, the libraries store only its representative parts.
Thus, to explore the whole chemical space and to identify all its promising parts containing e.g., drug-like molecules computational methods have to be developed and employed. In this paper, we propose a method for...