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references.bib
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@article{schapire1990,
title = {The strength of weak learnability},
author = {Schapire, Robert E.},
year = {1990},
month = {06},
date = {1990-06},
journal = {Machine Learning},
pages = {197--227},
volume = {5},
number = {2},
doi = {10.1007/bf00116037},
url = {http://dx.doi.org/10.1007/bf00116037},
langid = {en}
}
@article{freund1997,
title = {A Decision-Theoretic Generalization of On-Line Learning and an Application to Boosting},
author = {Freund, Yoav and Schapire, Robert E},
year = {1997},
month = {08},
date = {1997-08},
journal = {Journal of Computer and System Sciences},
pages = {119--139},
volume = {55},
number = {1},
doi = {10.1006/jcss.1997.1504},
url = {http://dx.doi.org/10.1006/jcss.1997.1504},
langid = {en}
}
@book{bruce2020,
title = {Practical Statistics for Data Scientists},
author = {Bruce, Peter and Bruce, Andrew and Gedeck, Peter},
year = {2020},
url = {https://www.oreilly.com/library/view/practical-statistics-for/9781492072935/}
}
@book{mlbook2022,
address = {Birmingham, UK},
author = {Raschka, Sebastian and Liu, Yuxi (Hayden) and Mirjalili, Vahid},
isbn = {978-1801819312},
publisher = {Packt Publishing},
title = {{Machine Learning with PyTorch and Scikit-Learn}},
year = {2022}
}
@article{DBLP:journals/corr/ChenG16,
author = {Tianqi Chen and
Carlos Guestrin},
title = {XGBoost: {A} Scalable Tree Boosting System},
journal = {CoRR},
volume = {abs/1603.02754},
year = {2016},
url = {http://arxiv.org/abs/1603.02754},
eprinttype = {arXiv},
eprint = {1603.02754},
timestamp = {Sat, 17 Dec 2022 01:15:28 +0100},
biburl = {https://dblp.org/rec/journals/corr/ChenG16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{Fraser2024,
title = {Structure is beauty, but not always truth},
author = {Fraser, James S. and Murcko, Mark A.},
year = {2024},
month = {02},
date = {2024-02},
journal = {Cell},
pages = {517--520},
volume = {187},
number = {3},
doi = {10.1016/j.cell.2024.01.003},
url = {http://dx.doi.org/10.1016/j.cell.2024.01.003},
langid = {en}
}
@article{Guengerich2021,
title = {A history of the roles of cytochrome P450 enzymes in the toxicity of drugs},
author = {Guengerich, F. Peter},
year = {2020},
month = {08},
date = {2020-08-18},
journal = {Toxicological Research},
pages = {1--23},
volume = {37},
number = {1},
doi = {10.1007/s43188-020-00056-z},
url = {http://dx.doi.org/10.1007/s43188-020-00056-z},
langid = {en}
}
@misc{Flockhart2021,
title = {The Flockhart Cytochrome P450 Drug-Drug Interaction Table},
author = {Flockhart, DA. and Thacker, D. and McDonald, C. and Desta, Z.},
year = {2021},
note = {Accessed: (2024-07-03), Updated: 2021},
howpublished = {\url{https://drug-interactions.medicine.iu.edu/}}
}
@article{dalke2013,
title = {FMCS: a novel algorithm for the multiple MCS problem},
author = {Dalke, Andrew and Hastings, Janna},
year = {2013},
month = {03},
date = {2013-03},
journal = {Journal of Cheminformatics},
volume = {5},
number = {S1},
doi = {10.1186/1758-2946-5-s1-o6},
url = {http://dx.doi.org/10.1186/1758-2946-5-s1-o6},
langid = {en}
}
@article{chembl2017,
author = {Gaulton, Anna and Hersey, Anne and Nowotka, Michał and Bento, A. Patrícia and Chambers, Jon and Mendez, David and Mutowo, Prudence and Atkinson, Francis and Bellis, Louisa J. and Cibrián-Uhalte, Elena and Davies, Mark and Dedman, Nathan and Karlsson, Anneli and Magariños, María Paula and Overington, John P. and Papadatos, George and Smit, Ines and Leach, Andrew R.},
title = "{The ChEMBL database in 2017}",
journal = {Nucleic Acids Research},
volume = {45},
number = {D1},
pages = {D945-D954},
year = {2016},
month = {11},
abstract = "{ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since then, alongside the continued extraction of data from the medicinal chemistry literature, new sources of bioactivity data have also been added to the database. These include: deposited data sets from neglected disease screening; crop protection data; drug metabolism and disposition data and bioactivity data from patents. A number of improvements and new features have also been incorporated. These include the annotation of assays and targets using ontologies, the inclusion of targets and indications for clinical candidates, addition of metabolic pathways for drugs and calculation of structural alerts. The ChEMBL data can be accessed via a web-interface, RDF distribution, data downloads and RESTful web-services.}",
issn = {0305-1048},
doi = {10.1093/nar/gkw1074},
url = {https://doi.org/10.1093/nar/gkw1074},
eprint = {https://academic.oup.com/nar/article-pdf/45/D1/D945/8846762/gkw1074.pdf},
}
@article{Curran1995,
title = {A molecular basis for cardiac arrhythmia: HERG mutations cause long QT syndrome},
author = {Curran, Mark E and Splawski, Igor and Timothy, Katherine W and Vincen, G.Michael and Green, Eric D and Keating, Mark T},
year = {1995},
month = {03},
date = {1995-03},
journal = {Cell},
pages = {795--803},
volume = {80},
number = {5},
doi = {10.1016/0092-8674(95)90358-5},
url = {http://dx.doi.org/10.1016/0092-8674(95)90358-5},
langid = {en}
}
@article{Jadhav2010,
author = {Jadhav, Ajit and Ferreira, Rafaela S. and Klumpp, Carleen and Mott, Bryan T. and Austin, Christopher P. and Inglese, James and Thomas, Craig J. and Maloney, David J. and Shoichet, Brian K. and Simeonov, Anton},
title = {Quantitative Analyses of Aggregation, Autofluorescence, and Reactivity Artifacts in a Screen for Inhibitors of a Thiol Protease},
journal = {Journal of Medicinal Chemistry},
volume = {53},
number = {1},
pages = {37-51},
year = {2010},
doi = {10.1021/jm901070c},
note = {PMID: 19908840},
URL = {https://doi.org/10.1021/jm901070c},
eprint = {https://doi.org/10.1021/jm901070c}
}
@article{Doveston2015,
title = {A unified lead-oriented synthesis of over fifty molecular scaffolds},
author = {Doveston, Richard G. and Tosatti, Paolo and Dow, Mark and Foley, Daniel J. and Li, Ho Yin and Campbell, Amanda J. and House, David and Churcher, Ian and Marsden, Stephen P. and Nelson, Adam},
year = {2015},
date = {2015},
journal = {Organic & Biomolecular Chemistry},
pages = {859--865},
volume = {13},
number = {3},
doi = {10.1039/c4ob02287d},
url = {http://dx.doi.org/10.1039/c4ob02287d},
langid = {en}
}
@article{Douthwaite2001,
title = {Structure–activity relationships of ketolides vs. macrolides},
journal = {Clinical Microbiology and Infection},
volume = {7},
pages = {11-17},
year = {2001},
issn = {1198-743X},
doi = {10.1046/j.1469-0691.2001.0070s3011.x},
url = {https://www.sciencedirect.com/science/article/pii/S1198743X15301051},
author = {S. Douthwaite}
}
@article{Taylor2014,
author = {Taylor, Richard D. and MacCoss, Malcolm and Lawson, Alastair D. G.},
title = {Rings in Drugs},
journal = {Journal of Medicinal Chemistry},
volume = {57},
number = {14},
pages = {5845-5859},
year = {2014},
doi = {10.1021/jm4017625},
note ={PMID: 24471928},
URL = {https://doi.org/10.1021/jm4017625},
eprint = {https://doi.org/10.1021/jm4017625}
}