Highlights•Chemical graph theory and descriptors in drug discovery.•Chemical fingerprint
and similarity analysis.•Machine learning models for virtual screening.•Future challenges …

A typical drug discovery project involves identifying active compounds with significant
binding potential for selected disease-specific targets. Experimental high-throughput …

The skeleton is one of the most important organs in the human body in assisting our motion
and activities; however, bone density attenuates gradually as we age. Among common bone …

Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for
molecular characterization. Historically, topological fingerprints were developed for …

Following the explosive growth in chemical and biological data, the shift from traditional
methods of drug discovery to computer-aided means has made data mining and machine …

The identification of protein function based on biological information is an area of intense
research. Here we consider a complementary technique that quantitatively groups and …

This paper summarizes recent work at the University of Sheffield on virtual screening
methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a …

In recent years the development of computational techniques that build models to correctly
assign chemical compounds to various classes or to retrieve potential drug-like compounds …

Introduction: A central premise of medicinal chemistry is that structurally similar molecules
exhibit similar biological activities. Molecular fingerprints encode properties of small …

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