In silico High Throughput Screening of large compound databases has become increasingly
popular technology of finding valuable drug candidates, by applying a wide range of …

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 …

Four different ligand-based virtual screening scenarios are studied:(1) prioritizing
compounds for subsequent high-throughput screening (HTS);(2) selecting a predefined …

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. Virtual screening approaches can roughly be divided into target …

Virtual screening methods are commonly used nowadays in drug discovery processes.
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of …

In this review, we highlight recent applications of machine learning to virtual screening,
focusing on the use of supervised techniques to train statistical learning algorithms to …

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 …

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

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 …

Benchmark calculations are essential for the evaluation of virtual screening (VS) methods.
Typically, classes of known active compounds taken from the medicinal chemistry literature …