Chemical similarity-based design of materials for organic solar cells: Visualizing the generated chemical space of polymers

Potential candidates for photovoltaic applications can be found using chemical similarity analysis. Compounds with similar structural characteristics may perform similarly. Designing of materials for organic solar cells (OSCs) is a difficult and time-consuming process. An existing polymer database is mined to find polymers for OSCs, three polymers (PM6, PBT7-Th, and D18) are used as standard. However, good polymers are not found from this database. A large database of polymers is generated using an automatic method that is implemented on RDkit. Synthetic accessibility of generated polymers is calculated. Similarity analysis is conducted to search the polymers from the generated database. Similarity analysis is performed using Tanimoto index. Large number of potential candidates for polymer solar cells are found. Structure Activity Landscape Index (SALI) plot is used to quantitatively characterize activity landscapes.