Planning biosynthetic pathways of target molecules based on metabolic reaction prediction and AND-OR tree search

Xiaolei Zhang, Juan Liu, Feng Yang, Qiang Zhang, Zhihui Yang, Hayat Ali Shah

Abstract: Highlights•A method combining ECFP and SMILES strings for reaction template prediction.•Multi-step bioretrosynthetic planning based on AND-OR tree search.•Combining reaction template prediction and multi-step planning for bioretrosynthesis.