A chronotherapeutics-applicable multi-target therapeutics based on AI: Example of therapeutic hypothermia.

ABSTRACT: Nowadays, the complexity of disease mechanisms and the inadequacy of single-target therapies in restoring the biological system have inevitably instigated the strategy of multi-target therapeutics with the analysis of each target individually. However, it is not suitable for dealing with the conflicts between targets or between drugs. With the release of high-precision protein structure prediction artificial intelligence, large-scale high-precision protein structure prediction and docking have become possible. In this article, we propose a multi-target drug discovery method by the example of therapeutic hypothermia (TH). First, we performed protein structure prediction for all protein targets of each group by AlphaFold2 and RoseTTAFold. Then, QuickVina 2 is used for molecular docking betwe

SUBMITTER: Liu F 

PROVIDER: S-EPMC9487598 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature