João Aires-de-Sousa
J. Comput. Aided Mol. Des. · 2005–2015
A researcher in the Science corpus: 4 papers; trusts 1 researcher and is trusted by 3 researchers here, as inferred from the citation graph.
Whom João Aires-de-Sousa trusts overall
Their strongest outbound trust, strongest first, inferred from their citations.
Who trusts João Aires-de-Sousa overall
Papers from João Aires-de-Sousa's perspective
Ordered by how strongly the researchers João Aires-de-Sousa trusts endorse each paper. Same corpus, a different order for every researcher.
- Bagging Predictors
- Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties.
- Learning with Kernels: support vector machines, regularization, optimization, and beyond
- The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
- Learning with Kernels
- The Blue Obelisk—Interoperability in Chemical Informatics
- Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.
- PubChem: Integrated Platform of Small Molecules and Biological Activities
- DrugBank: a comprehensive resource for in silico drug discovery and exploration
- Kernel Partial Least Squares Regression in Reproducing Kernel Hilbert Space (Journal of machine learning research)
Their papers
- Machine learning of chemical reactivity from databases of organic reactions (2009) — 18 citations
- Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers (2005) — 63 citations
- Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information (2011) — 610 citations
- Expert System for Predicting Reaction Conditions: The Michael Reaction Case (2015) — 73 citations