Background The rapid increase in the emergence of novel chemical substances presents a
substantial demands for more sophisticated computational methodologies for drug …

Motivation: Scoring functions provided by the docking software are still a major limiting factor
in virtual screening (VS) process to classify compounds. Score analysis of the docking is not …

Manipulating living systems at the molecular level requires a profound knowledge of the
variability of small-molecule effectors that provoke a particular cellular response. Medicinal …

Binding estimation after refinement (BEAR) is a novel automated computational procedure
suitable for correcting and overcoming limitations of docking procedures such as poor …

Computational screening of databases has become increasingly popular in the
pharmaceutical research. Virtual screening uses computer based methods to discover new …

Virtual screening and high-throughput screening are two major components of lead
discovery within the pharmaceutical industry. In this paper we describe improvements to …

Virtual screening emerged as an important tool in our quest to access novel drug like
compounds. There are a wide range of comparable and contrasting methodological …

Motivation: Virtual screening of molecular compound libraries is a potentially powerful and
inexpensive method for the discovery of novel lead compounds for drug development. The …

In this review, several aspects of virtual screening are presented. Although, docking and
scoring have been the most widely employed techniques, ligand-based virtual screening …

Virtual screening techniques continue to play an important role within the pharmaceutical
industry lead discovery process. A core element of these technologies encompasses the …