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ClassicalGSG: Prediction of log P using classical molecular force fields and geometric scattering for graphs.
Donyapour, Nazanin; Hirn, Matthew; Dickson, Alex.
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  • Donyapour N; Department of Computational Mathematics, Science and Engineering, Michigan State University, East Lansing, Michigan, USA.
  • Hirn M; Department of Computational Mathematics, Science and Engineering, Michigan State University, East Lansing, Michigan, USA.
  • Dickson A; Department of Mathematics, Michigan State University, East Lansing, Michigan, USA.
J Comput Chem ; 42(14): 1006-1017, 2021 05 30.
Article in En | MEDLINE | ID: mdl-33786857
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Neural Networks, Computer / Molecular Dynamics Simulation Type of study: Prognostic_studies / Risk_factors_studies Language: En Journal: J Comput Chem Year: 2021 Document type: Article
Fulltext
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Neural Networks, Computer / Molecular Dynamics Simulation Type of study: Prognostic_studies / Risk_factors_studies Language: En Journal: J Comput Chem Year: 2021 Document type: Article