Background It is known that any individual similarity measure will not always give the best
recall of active molecule structure for all types of activity classes. Recently, the effectiveness …

Similarity searching, a technique used for ligand-based virtual screening in drug discovery,
exploits the structural information of known active compounds to find new ones with the …

The process of drug discovery using virtual screening techniques relies on “molecular
similarity principle” which states that structurally similar molecules tend to have similar …

Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …

Virtual screening is widely applied in drug discovery, and significant effort has been put into
improving current methods. In this study, we have evaluated the performance of compound …

This paper introduces a new consensus scoring approach for merging the results of different
virtual screening methods based on conditional probabilities. The technique is …

Selection and identification of a subset of compounds from libraries or databases, which are
likely to possess a desired biological activity is the main target of ligand-based virtual …

Correlation vector methods were tested for their usefulness in ligand-based virtual
screening. Three molecular descriptors–two based on potential pharmacophore points and …

We present an efficient and rational ligand/structure shape-based virtual screening
approach combining our previous ligand shape-based similarity SABRE (shape-approach …

Background: In the last years, similarity searching has gained wide popularity as a method
for performing Ligand-Based Virtual Screening (LBVS). This screening technique functions …