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 …

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

Background Cheminformaticians are equipped with a very rich toolbox when carrying out
molecular similarity calculations. A large number of molecular representations exist, and …

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 …

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 …

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

Despite advances in machine learning for accurately predicting material properties,
forecasting the performance of thermosetting polymers remains a challenge due to the …

The identification of small molecules that fall within the biologically relevant subfraction of
vast chemical space is of utmost importance to chemical biology and medicinal chemistry …

The interactions among associating (macro) molecules are dynamic, which adds to the
complexity of molecular recognition. While ligand flexibility is well accounted for in …

Strategies for drug discovery and repositioning are urgently need with respect to COVID-19.
Here we present REDIAL-2020, a suite of computational models for estimating small …