Journal article

Panel docking of small-molecule libraries - Prospects to improve efficiency of lead compound discovery

Pakornwit Sarnpitak, Prashant Mujumdar, Paul Taylor, Megan Cross, Mark J Coster, Alain-Dominique Gorse, Mikhail Krasavin, Andreas Hofmann



Computational docking as a means to prioritise small molecules in drug discovery projects remains a highly popular in silico screening approach. Contemporary docking approaches without experimental parametrisation can reliably differentiate active and inactive chemotypes in a protein binding site, but the absence of a correlation between the score of a predicted binding pose and the biological activity of the molecule presents a clear limitation. Several novel or improved computational approaches have been developed in the recent past to aid in screening and profiling of small-molecule ligands for drug discovery, but also more broadly in developing conceptual relationships between different ..

View full abstract

University of Melbourne Researchers


Awarded by National Health and Medical Research Council

Awarded by Australian Research Council

Awarded by ARC LIEF grant

Funding Acknowledgements

We thank David Camp for helpful discussions and critical reading of the manuscript. AH gratefully acknowledges funding by the National Health and Medical Research Council (APP1044022) and the Australian Research Council (DP140100599). AH and DG also gratefully acknowledge funding provided by ARC LIEF grant LE120100071.