The advancements of information technology and related processing techniques have
created a fertile base for progress in many scientific fields and industries. In the fields of drug …

Abstract Machine learning (ML) promises to tackle the grand challenges in chemistry and
speed up the generation, improvement and/or ordering of research hypotheses. Despite the …

Synthetic organic chemistry underpins several areas of chemistry, including drug discovery,
chemical biology, materials science and engineering. However, the execution of complex …

Molecular aggregates are receiving tremendous attention, demonstrating immense potential
for biomedical applications in vitro and in vivo. For instance, the molecular aggregates of …

Exiting computational models for drug–target binding affinity prediction have much room for
improvement in prediction accuracy, robustness and generalization ability. Most deep …

Sustainable development is a key challenge for contemporary human societies; failure to
achieve sustainability could threaten human survival. In this review article, we illustrate how …

Nanoformulations of therapeutic drugs are transforming our ability to effectively deliver and
treat a myriad of conditions. Often, however, they are complex to produce and exhibit low …

Liquid–liquid phase separation has drawn attention as many neurodegeneration or cancer-
associated proteins are able to form liquid membraneless compartments (condensates) by …

The use of computational tools to identify biological targets of natural products with
anticancer properties and unknown modes of action is gaining momentum. We employed …

The coronavirus disease 2019 (COVID-19) pandemic, which is caused by severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), is a global public health challenge …