Recently, in silico techniques have gained tremendous popularity in the field of small
molecule drug discovery. The computational jobs include not only hit generation, lead …

Introduction We are in an era of bioinformatics and cheminformatics where we can predict
data in the fields of medicine, the environment, engineering and public health. Approaches …

The field of graph neural networks (GNNs) has seen rapid and incredible strides over the
recent years. Graph neural networks, also known as deep learning on graphs, graph …

The successful implementation of thin-film composite membranes (TFCM) for challenging
solute-solute separations in the pharmaceutical industry requires a fine control over the …

SwissTargetPrediction is a web tool, on-line since 2014, that aims to predict the most
probable protein targets of small molecules. Predictions are based on the similarity principle …

Ferroptosis, triggered by discoordination of iron, thiols and lipids, leads to the accumulation
of 15-hydroperoxy (Hp)-arachidonoyl-phosphatidylethanolamine (15-HpETE-PE), generated …

To be effective as a drug, a potent molecule must reach its target in the body in sufficient
concentration, and stay there in a bioactive form long enough for the expected biologic …

The accurate calculation of protein/nucleic acid–ligand interactions or condensed phase
properties by force field-based methods require a precise description of the energetics of …

Background: SGLT2 (sodium/glucose cotransporter 2) inhibitors exert robust
cardioprotective effects against heart failure in patients with diabetes, and there is intense …

Human endocannabinoid systems modulate multiple physiological processes mainly
through the activation of cannabinoid receptors CB1 and CB2. Their high sequence …