Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics - Hinselmann, Georg; Rosenbaum, Lars; Jahn, Andreas; Fechner, Nikolas; Ostermann, Claude; Zell, Andreas (Journal of chemical information and modeling, 2011)
Keywords: Algorithmics. Computability. Computer arithmetics; Analytical chemistry; Applied sciences; Artificial Intelligence; Benchmarks; Biological and medical sciences; Chemical Information; Chemistry; Cluster analysis; Computational Biology - methods; Computer science; control theory; systems; Data processing. List processing. Character string processing; Databases, Factual; Drug Evaluation, Preclinical - methods; Exact sciences and technology; General and physical chemistry; General pharmacology; General. Nomenclature, chemical documentation, computer chemistry; Medical sciences; Memory organisation. Data processing; Models, Molecular; Molecular Conformation; Pharmaceutical technology. Pharmaceutical industry; Pharmacology. Drug treatments; Reproducibility of Results; Software; Structure-Activity Relationship; Studies; Theoretical computing; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Time Factors; User-Computer Interface; Virtualization; High throughput screening; Bayes estimation; Performance evaluation; High performance; Statistical analysis; Tree(graph); Linear machine; Large scale structure; Virtual screening; Very large databases; Random decision forests; System with n degrees of freedom; Computational chemistry; Structure activity relation; Vector support machine; Linear complexity; Metric; Large scale; Non linear effect; Bayes decision; Artificial intelligence; Comparative study; Turbulence structure; Binary classification