Highlights•We review machine learning methods/tools relevant to ligand-based virtual
screening.•Machine learning methods classify compounds and predict new active …

The success of ligand-based virtual-screening calculations is influenced highly by the nature
of target-specific structure–activity relationships. This might pose severe constraints on the …

Chemoinformatics draws upon techniques from many disciplines including computer
science, mathematics, computational chemistry and data visualisation to tackle these …

All molecules of up to 11 atoms of C, N, O, and F possible under consideration of simple
valency, chemical stability, and synthetic feasibility rules were generated and collected in a …

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 …

Bioisosteric replacement and scaffold hopping are twin methods used in drug design to
improve the synthetic accessibility, potency and drug like properties of a compound and to …

This review is dedicated to a survey on molecular similarity and diversity. Key findings
reported in recent investigations are selectively highlighted and summarized. Even if this …

There are several methods for virtual screening of databases of small organic compounds to
find tight binders to a given protein target. Recent reviews in Drug Discovery Today have …

Similarity searching is one of the traditional and most widely applied approaches in
chemical and pharmaceutical research to select compounds with desired properties from …

Background Finding one small molecule (query) in a large target library is a challenging task
in computational chemistry. Although several heuristic approaches are available using …