This report describes a number of substructural features which can help to identify
compounds that appear as frequent hitters (promiscuous compounds) in many biochemical …

This review summarizes the background and updated progress of pharmacophore based
drug design and provides the fundamental approach strategies on both structure based and …

High-throughput screening campaigns are fuelled not only by corporate or “maximally
diverse” compound collections, but increasingly accompanied by target-or bioactivity …

Drug discovery is driven by the identification of new chemical entities (NCEs).[1, 2] Virtual
screening and de novo design techniques have been proven to serve this purpose, thereby …

De novo drug design has emerged as a valuable concept for the rapid identification of lead
structure candidates. In particular, fragment-based molecular assembly methods have been …

The design of a high-quality screening collection is of utmost importance for the early drug-
discovery process and provides, in combination with high-quality assay systems, the …

The discovery of pyrrolopyrazines as potent antimalarial agents is presented, with the most
effective compounds exhibiting EC50 values in the low nanomolar range against asexual …

The current study investigates the combination of two recently reported techniques for the
improvement of homology model-based virtual screening for G-protein coupled receptor …

Improving the scoring functions for small molecule-protein docking is a highly challenging
task in current computational drug design. Here we present a novel consensus scoring …

In the first stage of development of new drugs, various lead compounds with high activity are
required. To design such compounds, we focus on chemical space defined by structural …