Hou Tingjun's research group at Zhejiang University School of Pharmacy reported on multi-objective...

Drug discovery is a long and complex process, and how to effectively discover and design new molecules that meet the desired properties has always been an urgent problem

In September 2022, The team of Professor Hou Tingjun and Professor Xie Changyu of the School of Pharmacy of Zhejiang University, the team of Professor Chen Xi of Wuhan University, and the team of Professor Cao Dongsheng of Central South University jointly published the paper "ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm" in the Journal of Medicinal Chemistry for Real-World Drug Discovery", proposes a new method

In the single-target (DRD2) and multi-target (GSK3β and JNK3) molecular generation tasks, compared with the existing traditional GA and DL molecular generation models, ChemistGA not only retains the advantages of traditional GA molecular generation algorithms, but also greatly improves the synthesizability and generation efficiency

Figure 1 Workflow of the ChemistGA method

The School of Pharmacy of Zhejiang University is the first signatory of this paper, Wang Jike, a doctoral student of the School of Pharmacy of Zhejiang University and the School of Computer Science of Wuhan University, and Wang Xiaorui, a doctoral student of the School of Traditional Chinese Medicine of Macau University of Science and Technology, are the co-first authors, Professor Hou Tingjun and Professor Xie Changyu of Zhejiang University, Professor Chen Xi of Wuhan University, and Professor Cao Dongsheng of Central South University are the co-corresponding authors

Original link: https://pubs.