Performance of machine-learning scoring functions in structure-based virtual screening
Wójcikowski, Maciej, Ballester, Pedro J, Siedlecki, Pawel
Published in Scientific reports (25.04.2017)
Published in Scientific reports (25.04.2017)
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Journal Article
Machine‐learning scoring functions to improve structure‐based binding affinity prediction and virtual screening
Ain, Qurrat Ul, Aleksandrova, Antoniya, Roessler, Florian D., Ballester, Pedro J.
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2015)
Published in Wiley interdisciplinary reviews. Computational molecular science (01.11.2015)
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Journal Article
istar: a web platform for large-scale protein-ligand docking
Li, Hongjian, Leung, Kwong-Sak, Ballester, Pedro J, Wong, Man-Hon
Published in PloS one (24.01.2014)
Published in PloS one (24.01.2014)
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Journal Article
Classical scoring functions for docking are unable to exploit large volumes of structural and interaction data
Li, Hongjian, Peng, Jiangjun, Sidorov, Pavel, Leung, Yee, Leung, Kwong-Sak, Wong, Man-Hon, Lu, Gang, Ballester, Pedro J
Published in Bioinformatics (15.10.2019)
Published in Bioinformatics (15.10.2019)
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Journal Article
Predicting Synergism of Cancer Drug Combinations Using NCI-ALMANAC Data
Sidorov, Pavel, Naulaerts, Stefan, Ariey-Bonnet, Jérémy, Pasquier, Eddy, Ballester, Pedro J
Published in Frontiers in chemistry (16.07.2019)
Published in Frontiers in chemistry (16.07.2019)
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Journal Article
Ultrafast shape recognition to search compound databases for similar molecular shapes
Ballester, Pedro J., Richards, W. Graham
Published in Journal of computational chemistry (30.07.2007)
Published in Journal of computational chemistry (30.07.2007)
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Journal Article
Low-Quality Structural and Interaction Data Improves Binding Affinity Prediction via Random Forest
Li, Hongjian, Leung, Kwong-Sak, Wong, Man-Hon, Ballester, Pedro J
Published in Molecules (Basel, Switzerland) (01.06.2015)
Published in Molecules (Basel, Switzerland) (01.06.2015)
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Journal Article
On the Best Way to Cluster NCI-60 Molecules
Hernández-Hernández, Saiveth, Ballester, Pedro J
Published in Biomolecules (Basel, Switzerland) (08.03.2023)
Published in Biomolecules (Basel, Switzerland) (08.03.2023)
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Journal Article
Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors
Caba, Klaudia, Tran-Nguyen, Viet-Khoa, Rahman, Taufiq, Ballester, Pedro J.
Published in Journal of cheminformatics (07.04.2024)
Published in Journal of cheminformatics (07.04.2024)
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Journal Article
Editorial: Intelligent Systems for Genome Functional Annotations
Ahmad, Shandar, Ballester, Pedro J., Fernandez, Michael
Published in Frontiers in genetics (25.08.2020)
Published in Frontiers in genetics (25.08.2020)
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