Virtual screening is increasingly being used in drug discovery programs with a growing
number of successful applications. Experimental methodologies developed to speed up the …

Recent advances in combinatorial chemistry and high-throughput screening have made it
possible for chemists to synthesize large numbers of compounds. However, this is still a …

Chemoinformatics is broadly a scientific discipline encompassing the design, creation,
organization, management, retrieval, analysis, dissemination, visualization and use of …

Recent efforts to synthetically expand drug‐like chemical libraries have led to the
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …

One of the main goals in drug discovery is to identify new chemical entities that have a high
likelihood of binding to the target protein to elicit the desired biological response. To this …

Virtual screening (VS) is presently a key component in the process of drug design and
development. VS is normally regarded as the selection of likely drug candidates from large …

In the next couple of years the human genome will be fully sequenced [1]. This will provide
us with the sequence and overall function of all human genes as well as the complete …

In the last decades computer-aided drug design techniques have been successfully used to
guide the selection of new hit compounds with biological activity. These methods, that …

With the exponential rise in the number of viable novel drug targets, computational methods
are being increasingly applied to accelerate the drug discovery process. Virtual High …

Computational chemistry—in particular, virtual screening—can provide valuable
contributions in hit-and lead-compound discovery. Numerous software tools have been …