There is no particular point in time that determines when chemoinformatics was founded or
established. It slowly evolved from several, often quite humble beginnings. Scientists in …

The program AceDRG is designed for the derivation of stereochemical information about
small molecules. It uses local chemical and topological environment-based atom typing to …

The discipline of retrosynthetic analysis is now just over 40 years old. From the earliest day,
attempts were made to incorporate this approach into computer programs to test the extent …

From the historically grown archive of protein− ligand complexes in the Protein Data Bank
small organic ligands are extracted and interpreted in terms of their chemical characteristics …

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

A hierarchical classification of chemical scaffolds (molecular framework, which is obtained
by pruning all terminal side chains) has been introduced. The molecular frameworks form …

Bioactive molecules only contain a relatively limited number of unique ring types. To identify
those ring properties and structural characteristics that are necessary for biological activity, a …

We introduce a toolset of program libraries collectively titled multipurpose atom‐typer for
CHARMM (MATCH) for the automated assignment of atom types and force field parameters …

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A genetic algorithm has been designed which generates molecular structures within
constraints. The constraints may be any useful function, for example an enzyme active site, a …