Concepedia

Predicting the acute ecotoxicity of chemical substances by machine learning using graph theory

Michiyoshi Takata, Bin‐Le Lin, Mianqiang Xue, Yasuyuki Zushi, Akihiko Terada, Masaaki Hosomi

Chemosphere · 2019 · 53 citations · 24 references

Concepts

PharmacyComputer ScienceToxicologyEcotoxicologyEnvironmental ToxicologyMachine LearningChemical ExposureChemical Hazard AssessmentComputational ToxicologyEcotoxicological Risk AssessmentGraph-based LearningNetwork ModelingChemical Exposure ModelingComputational Cytotoxicity PredictionEcotoxicity TestingEnvironmental Toxicology ModelingIn Silico Toxicity PredictionNetwork ToxicologyPredictive Toxicology Models

References

24

Fast unfolding of communities in large networks

Vincent D. Blondel, Jean‐Loup Guillaume, Renaud Lambiotte et al. · Journal of Statistical Mechanics Theory and Experiment · 2008 · 21.2K citations · Full text

Computing, Sociology, Community Assessment +14

Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

Pharmacy, Medicinal Chemistry, Drug Design +15

PubChem Substance and Compound databases

Sunghwan Kim, Paul Thiessen, Evan Bolton et al. · Nucleic Acids Research · 2015 · 5.5K citations · Full text

Pharmacy, Biochemistry, Chemistry +16

Reoptimization of MDL Keys for Use in Drug Discovery

Joseph L. Durant, Burton A. Leland, Douglas R. Henry et al. · Journal of Chemical Information and Computer Sciences · 2002 · 1.9K citations

Pharmacy, Medicinal Chemistry, Computational Chemistry +16

Classifying environmental pollutants

Henk J. M. Verhaar, Kees van Leeuwen, Joop L. M. Hermens · Chemosphere · 1992 · 791 citations