A Computer-Based Model for Predicting the Outcomes of Organic Reactions With a Fragment-Based Method
TL;DR
This study introduces a machine learning and fragment-based computational model to predict outcomes of organic reduction reactions, aiding synthetic drug design and biosynthesis by addressing challenges in reaction prediction.
A Computer-Based Model for Predicting the Outcomes of Organic Reactions With a Fragment-Based Method
Ahmad F. Klaib; Rawan Alshami; Ahmad Al-Shunnaq; Ghina’a Abu Deiab
https://doi.org/10.1109/ACCESS.2025.3646697
Volume 14
Reaction prediction continues to be challenging in the field of organic chemistry and is a prerequisite for synthetic drug design and biosynthesis. This study presents a model for predicting the outcomes of a reduction reaction based on machine learning, fragment-based, and reassembling computational methods. The study investigates applying this model to predicting the reactions of small and large...