Journal article
A practical Java tool for small-molecule compound appraisal
P Amani, T Sneyd, S Preston, ND Young, L Mason, UM Bailey, J Baell, D Camp, RB Gasser, AD Gorse, P Taylor, A Hofmann
Journal of Cheminformatics | BIOMED CENTRAL LTD | Published : 2015
Open access
Abstract
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 Australian Research Council
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 (http://www.duncanbucknell.com/).