Cheminformatics is the use of computational and informational techniques to understand problems of chemistry, for instance in the in silico mapping of chemical space – the theoretical space occupied by all possible chemicals and molecules. Cheminformatics strategies are useful in drug discovery and other efforts where large numbers of compounds are being evaluated for specific properties.

Latest Research and Reviews

News and Comment

  • Research Highlights |

    Machine learning approaches that attempt to predict the outcome of organic reactions are often complex or highly specialized. A new approach requires the molecular structure of reactants as the only input to predict products, enantioselectivities and yields.

    • Gabriella Graziano
  • Comments and Opinion
    | Open Access

    The number of chemical compounds and associated experimental data in public databases is growing, but presently there is no simple way to access these data in a quick and synoptic manner. Instead, data are fragmented across different resources and interested parties need to invest invaluable time and effort to navigate these systems.

    • Sten Ilmjärv
    • , Fiona Augsburger
    • , Jerven Tjalling Bolleman
    • , Robin Liechti
    • , Alan James Bridge
    • , Jenny Sandström
    • , Vincent Jaquet
    • , Ioannis Xenarios
    •  & Karl-Heinz Krause
  • News and Views |

    Scientists have combined functional and computational analysis to predict the substrate specificity of a family of glycosyltransferases from Arabidopsis thaliana, creating a tool that enables researchers to classify the donor and acceptor specificity of glycosyltransferase enzymes.

    • Jochen Schmid
    Nature Chemical Biology 14, 1071-1072
  • News and Views |

    Selecting compounds for the chemical library is the foundation of high-throughput screening (HTS). After some years and multiple HTS campaigns, many molecules in the Novartis and NIH Molecular Libraries Program screening collections have never been found to be active. An in-depth exploration of the bioactivity of this 'dark matter' does in fact reveal some compounds of interest.

    • Ricardo Macarron
  • News and Views |

    How complex is it to synthesize a given molecular target? Can this be answered by a computer? Now, a model of synthetic complexity that factors in methodology developments has resulted in a complexity index that evolves alongside them.

    • Johann Gasteiger
    Nature Chemistry 7, 619-620