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 …

The field of computational chemistry has seen a significant increase in the integration of
machine learning concepts and algorithms. In this Perspective, we surveyed 179 open …

Preservatives are essential components in cosmetic products, but their safety issues have
attracted widespread attention. There is an urgent need for safe and effective alternatives …

This Perspective provides a contextual explanation of the current state-of-the-art alchemical
free energy methods and their role in drug discovery as well as highlights select emerging …

The pandemic of coronavirus disease 2019 (COVID-19) caused by the infection of severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a significant impact on …

In this research, for some different Schottky type structures with and without a
nanocomposite interfacial layer, the current–voltage (I–V) characteristics have been …

Objective This study aims at investigating the potential targets and functional mechanisms of
Scutellariae Radix-Coptidis Rhizoma (QLYD) against atherosclerosis (AS) through network …