Quantitative structure-activity relationship (QSAR) methods are important for prediction of
biological effect of chemical compounds based on mathematical and statistical relations …

World Health Organization declared coronavirus disease (COVID-19) caused by SARS
coronavirus-2 (SARS-CoV-2) as pandemic. Its outbreak started in China in Dec 2019 and …

Abstract B-cell lymphoma 2 (Bcl-2) family proteins are potential drug targets in cancer and
have a relatively flat and flexible binding site. ABT-199 is one of the most promising selective …

In the era of big data, the interplay of artificial and human intelligence is the demanding job
to address the concerns involving exchange of decisions between both sides. Drug …

Although protein–protein interactions (PPIs) have emerged as the basis of potential new
therapeutic approaches, targeting intracellular PPIs with small molecule inhibitors is …

Graph pooling is a crucial operation for encoding hierarchical structures within graphs. Most
existing graph pooling approaches formulate the problem as a node clustering task which …

The BCL-XL protein is among the most important members of the anti-apoptotic subfamily of
the BCL-2 protein family, and is currently a promising new target for anti-tumor drug …

Simple Summary Our work has led to the identification of three novel BH4 mimetics, SM216,
SM396, and SM949, with nanomolar activities both in vitro and in vivo assays. SM396 binds …

A new method of Hansen solubility parameters (HSPs) prediction was developed by
combining the multivariate adaptive regression splines (MARSplines) methodology with a …

Pretraining molecular representations from large unlabeled data is essential for molecular
property prediction due to the high cost of obtaining ground-truth labels. While there exist …