Molecular target identification is of central importance to drug discovery. Here, we
developed a computational approach, named bioactivity profile similarity search (BASS), for …

Motivation: Most of the previous data mining studies based on the NCI-60 dataset, due to its
intrinsic cell-based nature, can hardly provide insights into the molecular targets for …

Increasing evidence that many pharmaceutically relevant compounds elicit their effects
through binding to multiple targets, so-called polypharmacology, is beginning to change …

Background Developing structure–activity relationships (SARs) of molecules is an important
approach in facilitating hit exploration in the early stage of drug discovery. Although …

Virtual screening using bioactivity profiles has become an integral part of currently applied
hit finding methods in pharmaceutical industry. However, a significant drawback of this …

Activity profiling of compound collections across multiple targets is increasingly being used
in probe and drug discovery. Herein, we discuss an approach to systematically analyzing …

The design of a chemical entity that potently and selectively binds to a biological target of
therapeutic relevance has dominated the scene of drug discovery so far. However, recent …

This work provides an analysis of across-target bioactivity results in the screening data
deposited in PubChem. Two alternative approaches for grouping-related targets are used to …

Understanding the structure–activity relationships (SARs) of small molecules is important for
developing probes and novel therapeutic agents in chemical biology and drug discovery …

Polypharmacology is receiving increasing attention in the pharmaceutical industry, since
finding new targets of a compound is useful not only for anticipating possible side effects but …