In recent years, even with remarkable scientific advancements and a significant increase of
global research and development spending, drugs are frequently withdrawn from markets …

With the advent of make-on-demand commercial libraries, the number of purchasable
compounds available for virtual screening and assay has grown explosively in recent years …

Many questions about the biological activity and availability of small molecules remain
inaccessible to investigators who could most benefit from their answers. To narrow the gap …

BindingDB () is a publicly accessible database currently containing∼ 20 000 experimentally
determined binding affinities of protein–ligand complexes, for 110 protein targets including …

Background Structure elucidation of unknown small molecules by mass spectrometry is a
challenge despite advances in instrumentation. The first crucial step is to obtain correct …

The Chemistry Development Kit (CDK) is a freely available open-source Java library for
Structural Chemo-and Bioinformatics. Its architecture and capabilities as well as the …

We have developed the PDBbind database to provide a comprehensive collection of
binding affinities for the protein− ligand complexes in the Protein Data Bank (PDB). This …

In this paper we present the expandability and flexibility features of the VEGA program
(downloadable free of charge at http://www. ddl. unimi. it), for the development of custom …

Plant-derived molecules have been highly valued by biomedical researchers and
pharmaceutical companies for develo** drugs, as they are thought to be optimized during …

ABSTRACT The University of Minnesota Biocatalysis/Biodegradation Database (UM-BBD,
http://umbbd. msi. umn. edu/) began in 1995 and now contains information on almost 1200 …