Synthetic accessibility-informed designing of efficient organic semi-conductors for organic solar cells

Modern computer-assisted synthesis offers solid support for easy virtual screening of easily synthesizable compounds. By using the synthetic accessibility score this restriction may be bypassed. In the present work, a chemical space of organic semi-conductors is generated. Synthetic accessibility of generated organic semiconductors is studied using Synthetic accessibility (SA) score and Synthetic Bayesian classifier (SYBA) score. These methods are very fast. A significance difference is observed between results obtained from two groups. The distribution of predicted scores using two methods is also different. More research is required in this field. Generated organic semi-conductors are screened on the basis of calculated scores. This study is indicating the potential of synthetic accessibility scores in the virtual screening. These faster methods are ideal for large scale screening.

Automated summary

Modern computer-assisted synthesis provides solid support for easy virtual screening of easily synthesizable compounds. By using the synthetic accessibility score, limitations can be bypassed. This study investigates the synthetic accessibility of generated organic semiconductors using SA and SYBA scores. The results show significant differences between the two methods, indicating the need for further research in this field. The study also highlights the potential of synthetic accessibility scores in virtual screening, particularly for large-scale screening.