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

Technological advances and practical applications of the chemical space concept in drug
discovery, natural product research, and other research areas have attracted the scientific …

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

Background The concept of molecular similarity is one of the central ideas in
cheminformatics, despite the fact that it is ill-defined and rather difficult to assess objectively …

Different molecular descriptors capture different aspects of molecular structures, but this
effect has not yet been quantified systematically on a large scale. In this work, we calculate …

We developed a novel approach called SHAFTS (SHA pe-F ea T ure S imilarity) for 3D
molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts a hybrid …

Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …

This chapter reviews the use of molecular fingerprints for chemical similarity searching. The
fingerprints encode the presence of 2D substructural fragments in a molecule, and the …

A wide variety of computational algorithms have been developed that strive to capture the
chemical similarity between two compounds for use in virtual screening and lead discovery …

MayaChemTools is a growing collection of Perl scripts, modules, and classes to support a
variety of computational drug discovery needs, such as manipulation and analysis of data …