This review seeks to provide a timely survey of the scope and limitations of cheminformatics
methods in natural product‐based drug discovery. Following an overview of data resources …

Molecular similarity is a key concept in drug discovery. It is based on the assumption that
structurally similar molecules frequently have similar properties. Assessment of similarity …

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 …

Bioactive small molecules, such as drugs or metabolites, bind to proteins or other macro-
molecular targets to modulate their activity, which in turn results in the observed phenotypic …

SwissSimilarity is a new web tool for rapid ligand-based virtual screening of small to
unprecedented ultralarge libraries of small molecules. Screenable compounds include …

A number of supervised machine learning models have recently been introduced for the
prediction of drug–target interactions based on chemical structure and genomic sequence …

We carried out a systematic evaluation of target selectivity profiles across three recent large-
scale biochemical assays of kinase inhibitors and further compared these standardized …

Abstract Background Wumei Pill (WMP), a famous herbal formula, has been widely used to
treat digestive system diseases in clinical practice in China for centuries. We have found a …

As a frequently detected organophosphorus flame retardant in the environment, 2-ethylhexyl
diphenyl phosphate (EHDPHP) is vulnerable to biotransformation, while the transformation …

The cyclooxygenase-2 receptor is a therapeutic target for planning potential drugs with anti-
inflammatory activity. The selective cyclooxygenase-2 (COX-2) inhibitor rofecoxib was …