A review of deep learningg methods for ligand based drug virtual screening

Drug discovery is costly and time consuming,and modern drug discovery endeavors are progressively reliant on computational methodologies,aiming to mitigate temporal and financial expenditures associated with the process.In particular,the time required for vaccine and drug discovery is prolonged during emergency situations such as the coronavirus 2019 pandemic.Recently,the performance of deep learning methods in drug virtual screening has been particularly prominent.It has become a concern for researchers how to summarize the existing deep learning in drug virtual screening,select different models for different drug screening problems,exploit the advantages of deep learning models,and further improve the capability of deep learning in drug virtual screening.This review first introduces the basic concepts of drug virtual screening,common datasets,and data representation methods.Then,large numbers of common deep learning methods for drug virtual screening are compared and analyzed.In addition,a dataset of different sizes is constructed independently to evaluate the performance of each deep learning model for the difficult problem of large-scale ligand virtual screening.Finally,the existing challenges and future directions in the field of virtual screening are presented.

Identification of human microRNA-disease association via low-rank approximation-based link propagation and multiple kernel learning

Numerous studies have demonstrated that human microRNAs(miRNAs)and diseases are associated and studies on the microRNA-disease association(MDA)have been conducted.We developed a model using a low-rank approximation-based link propagation algorithm with Hilbert–Schmidt independence criterion-based multiple kernel learning(HSIC-MKL)to solve the problem of the large time commitment and cost of traditional biological experiments involving miRNAs and diseases,and improve the model effect.We constructed three kernels in miRNA and disease space and conducted kernel fusion using HSIC-MKL.Link propagation uses matrix factorization and matrix approximation to effectively reduce computation and time costs.The results of the experiment show that the approach we proposed has a good effect,and,in some respects,exceeds what existing models can do.