LWDOSM: Language for Writing Descriptors of Outline Shape of Molecules

The basic idea underlying similarity searching is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties. In this paper a new language for writing 2D molecular descriptor based on outline shape (LWDOSM) is introduced. LWDOSM is a new method of obtaining a rough description of 2D molecular structure from its 2D connection graph in the form of character string. LWDOSM allows rigorous structure specification using very small and simple-rule. In this paper, we study the possib ility of using the textual descriptor for describing the 2D structure of the molecule. Simulated virtual screening experiments with the MDDR database show clearly the superiority of the LWDOSM descriptor compared to many standard descriptors tested in this paper.