Computational screening of compound databases has become increasingly popular in
pharmaceutical research. This review focuses on the evaluation of ligand-based virtual …

Substructural analysis provides a simple and effective way of ranking the 2D fingerprints
representing the molecules in a database upon the basis of weights that denote a …

Many of the similarity‐based virtual screening approaches assume that molecular fragments
that are not related to the biological activity carry the same weight as the important ones …

Ultrafast Shape Recognition (USR), along with its derivatives, are Ligand-Based Virtual
Screening (LBVS) methods that condense 3-dimensional information about molecular …

Chemical similarity is a very popular method for virtual screening. Similarity methods have
been under development for decades and there is a tendency for the newer methods to be …

Turbo similarity searching uses information about the nearest neighbors in a conventional
chemical similarity search to increase the effectiveness of virtual screening with a data …

Query expansion is the process of reformulating an original query to improve retrieval
performance in information retrieval systems. Relevance feedback is one of the most useful …

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 …

Background: Virtual screening has become an established tool for lead generation. In recent
years, the computational science behind these tools has evolved to become ever more …

The biological processes that keep us healthy or cause disease, as well as the mechanisms
of action of possible drugs are inherently complex. In the face of this complexity, attempts at …