An enhanced-sampling MD-based protocol for molecular docking
This paper was published in BioRxiv in October 2018. Abstract Understanding molecular recognition of proteins by small molecules is key for drug design.
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Publications
Below is a list of related publications by the partners of the BioExcel consortium. We strive to publish as Open Access, or to provide green open access preprints where gold open access is not possible. Please let us know if you are unable to access any of our publications.
Large-scale prediction of binding affinity in protein-small ligand complexes: the PRODIGY-LIG web server.
Abstract Recently we published PROtein binDIng enerGY (PRODIGY), a web-server for the prediction of binding affinity in protein–protein complexes. By using a combination
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Protein-ligand pose and affinity prediction. Lessons from D3R Grand Challenge 3.
Abstract We report the performance of HADDOCK in the 2018 iteration of the Grand Challenge organised by the D3R consortium. Building on the
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