A Multi Target Drug Design Method Based on Target Protein Sequence and Feature Similarity
Haoran Liu, Xiaoli Lin, Jing Hu, Xiaolong Zhang · 2024
This paper describes a multi target drug design method based on features of the target proteins. The multi target drug which inhibit multiple proteins have prospective applications, but design is difficult. In this study, the target protein sequences are embedded to obtain target features. The features of each target are independently encoded as target latent vectors, and the features of multiple targets are jointly encoded as target similarity latent vectors. Based on the features of targets and the similarity features among the targets, multi target drugs are efficiently designed. In the experiments, the designed multi target drugs can be docked with target proteins with a proprietary molecular structure according to the requirements of different target pocket structures. The excellent fitness among the molecular structure of multi target drugs and the protein structure of multiple targets confirms the performance of the proposed method. In the molecular docking part of the experi¬ments, the binding affinity of designed multi target drugs is far better than that in the previous studies, which administrates the better performance of this work.