Searching for potential acetylcholinesterase inhibitors: a combined approach of multi-step similarity search, machine learning and molecular dynamics simulations

Chúng tôi vui mừng thông báo rằng TS. Nguyễn Trung Hải và các đồng nghiệp gần đây đã xuất bản công trình của họ có tựa đề "Searching for potential acetylcholinesterase inhibitors: a combined approach of multi-step similarity search, machine learning and molecular dynamics simulations" trên tạp chí Royal Society Open Science.

Tóm tắt:

Targeting acetylcholinesterase is one of the most important strategies for developing therapeutics against Alzheimer’s disease. In this work, we have employed a new approach that combines machine learning models, a multi-step similarity search of the PubChem library and molecular dynamics simulations to investigate potential inhibitors for acetylcholinesterase. Our search strategy has been shown to significantly enrich the set of compounds with strong predicted binding affinity to acetylcholinesterase. Both machine learning prediction and binding free energy calculation, based on linear interaction energy, suggest that the compound CID54414454 would bind strongly to acetylcholinesterase and hence is a promising inhibitor.