Design of topological indices: computer-oriented approach.

Area of Science:

• Computational Chemistry
• Cheminformatics
• Graph Theory

Background:

• Topological indices (TIs) are crucial for quantitative structure-activity/property relationships (QSAR/QSPR).
• Existing methods for TI generation can be complex and limited in scope.
• A need exists for systematic and flexible TI construction methods.

Purpose of the Study:

• To propose a novel, logic-based method for constructing topological indices (TIs) of molecular graphs.
• To develop a flexible framework for automated generation of diverse TIs.
• To facilitate the creation of advanced structure-property models.

Main Methods:

• A block scheme approach models human logic for TI construction.
• Elementary blocks perform simple molecular graph transformations.
• Sequential operations ('walks' on the block scheme) generate TIs, selectable randomly or by the investigator.
• The method supports the development of computer programs for automatic TI generation.

Main Results:

• The proposed method allows for the construction of a wide array of TIs, including complex ones difficult to generate manually.
• The generated TIs can be utilized for building quantitative structure-property (QSPR) and structure-activity (QSAR) models.
• The system allows for modification of the TI set if initial models are unsatisfactory.

Conclusions:

• The novel block-scheme-based method provides a systematic and versatile approach to topological index generation.
• This method enables automated construction of diverse TIs, aiding in the development of robust QSAR/QSPR models.
• The approach offers a powerful tool for cheminformatics and computational chemistry research.