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 …

Molecular Informatics utilises many ideas and concepts to find relationships between
molecules. The concept of similarity, where molecules may be grouped according to their …

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a public repository for information
on chemical substances and their biological activities, launched in 2004 as a component of …

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

Abstract PubChem (https://pubchem. ncbi. nlm. nih. gov) is a public chemical database that
serves scientific communities as well as the general public. This database collects chemical …

ChemMine Tools is an online service for small molecule data analysis. It provides a web
interface to a set of cheminformatics and data mining tools that are useful for various …

Therapeutic activities of drugs are often influenced by co-administration of drugs that may
cause inevitable drug-drug interactions (DDIs) and inadvertent side effects. Prediction and …

Drug-drug interaction (DDI) is a change in the effect of a drug when patient takes another
drug. Characterizing DDIs is extremely important to avoid potential adverse drug reactions …

Motivation: Software applications for structural similarity searching and clustering of small
molecules play an important role in drug discovery and chemical genomics. Here, we …

This paper reports an analysis and comparison of the use of 51 different similarity
coefficients for computing the similarities between binary fingerprints for both simulated and …