A Method for Finding Metabolic Pathways Using Atomic Group Tracking.

摘要: A fundamental computational problem in metabolic engineering is to find pathways between compounds. Pathfinding methods using atom tracking have been widely used biochemically relevant pathways. However, these require the user define atoms be tracked. This may lead failing predict that do not conserve user-defined atoms. In this work, we propose a pathfinding method called AGPathFinder two given AGPathFinder, alternative by movement of atomic groups through networks and use combined information reaction thermodynamics compound similarity guide search towards more feasible better performance. The experimental results show group enables our without need defining tracked, avoid hub metabolites, obtain meaningful Our also demonstrate tracking, when incorporated with similarity, improves quality found most cases, average inclusion accuracy for top resulting are around 0.90 0.70, respectively, which than those existing methods. Additionally, provides thermodynamic feasibility