Compound-protein interactions(CPIs)are critical in drug discovery for identifying therapeutic targets,drug side effects,and repurposing existing drugs.Machine learning(ML)algorithms have emerged as powerful tools for ...Compound-protein interactions(CPIs)are critical in drug discovery for identifying therapeutic targets,drug side effects,and repurposing existing drugs.Machine learning(ML)algorithms have emerged as powerful tools for CPI prediction,offering notable advantages in cost-effectiveness and efficiency.This review provides an overview of recent advances in both structure-based and non-structure-based CPI prediction ML models,highlighting their performance and achievements.It also offers insights into CPI prediction-related datasets and evaluation benchmarks.Lastly,the article presents a comprehensive assessment of the current landscape of CPI prediction,elucidating the challenges faced and outlining emerging trends to advance the field.展开更多
基金supported by National Natural Science Foundation of China(T2225002,82273855 to M.Y.Z.,82204278 to X.T.L.)Lingang Laboratory(LG202102-01-02 to M.Y.Z.)+2 种基金National Key Research and Development Programof China(2022YFC3400504 toM.Y.Z.)SIMM-SHUTCM Traditional Chinese Medicine Innovation Joint Research Program(E2G805H to M.Y.Z.)Shanghai Municipal Science and TechnologyMajor Project and China Postdoctoral Science Foundation(2022M720153 to X.T.L.).
文摘Compound-protein interactions(CPIs)are critical in drug discovery for identifying therapeutic targets,drug side effects,and repurposing existing drugs.Machine learning(ML)algorithms have emerged as powerful tools for CPI prediction,offering notable advantages in cost-effectiveness and efficiency.This review provides an overview of recent advances in both structure-based and non-structure-based CPI prediction ML models,highlighting their performance and achievements.It also offers insights into CPI prediction-related datasets and evaluation benchmarks.Lastly,the article presents a comprehensive assessment of the current landscape of CPI prediction,elucidating the challenges faced and outlining emerging trends to advance the field.
