Journal article

A practical Java tool for small-molecule compound appraisal

Parisa Amani, Todd Sneyd, Sarah Preston, Neil D Young, Lyndel Mason, Ulla-Maja Bailey, Jonathan Baell, David Camp, Robin B Gasser, Alain-Dominique Gorse, Paul Taylor, Andreas Hofmann

Journal of Cheminformatics | BIOMED CENTRAL LTD | Published : 2015


BACKGROUND: The increased use of small-molecule compound screening by new users from a variety of different academic backgrounds calls for adequate software to administer, appraise, analyse and exchange information obtained from screening experiments. While software and spreadsheet solutions exist, there is a need for software that can be easily deployed and is convenient to use. RESULTS: The Java application cApp addresses this need and aids in the handling and storage of information on small-molecule compounds. The software is intended for the appraisal of compounds with respect to their physico-chemical properties, analysis in relation to adherence to likeness rules as well as recognition..

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Awarded by Victoria Life Sciences Computation Initiative (VLSCI)

Funding Acknowledgements

AH's research is funded by the National Health and Medical Research Council (NHMRC), the Australian Research Council (ARC) and the Rebecca L Cooper Medical Research Foundation. RBG's research is funded mainly through the ARC, NHMRC, Melbourne Water Corporation and Yourgene Bioscience, and supported by a Victoria Life Sciences Computation Initiative (VLSCI; grant number VR0007) on its Peak Computing Facility at the University of Melbourne, an initiative of the Victorian Government. We gratefully acknowledge advice from Duncan Bucknell (