This review discussed the dilemma of small data faced by materials machine learning. First,
we analyzed the limitations brought by small data. Then, the workflow of materials machine …

In recent years, investigations on molecular interaction mechanisms between food proteins
and ligands have attracted much interest. The interaction mechanisms can supply much …

In this study, imines bearing quinazolin‐4 (3H)‐one were synthesized and their inhibitory
properties were investigated against some metabolic enzymes including …

The recently reported machine learning-or deep learning-based scoring functions (SFs)
have shown exciting performance in predicting protein–ligand binding affinities with fruitful …

As a potential and effective substitute for the drugs of antihypertension, the food-derived
antihypertensive peptides have arisen great interest in scholars recently. However, the …

The discovery process of pesticides is confronting more and more difficult obstacles,
including the rising costs of materials and labor, which are costly and time-consuming …

Abstract β-galactosidase is a lysosomal enzyme that plays an essential biological function
as a cancer marker in many physiological and pathological processes. Therefore, it is of …

COVID-19 caused by SARS-CoV-2 has raised a health crisis worldwide. The high morbidity
and mortality associated with COVID-19 and the lack of effective drugs or vaccines for SARS …

Machine learning (ML) has been an important arsenal in computational biology used to
elucidate protein function for decades. With the recent burgeoning of novel ML methods and …

Water molecules at the ligand–protein interfaces play crucial roles in the binding of the
ligands, but the behavior of protein-bound water is largely ignored in many currently used …