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Journal of Chemical Information and Modeling|July 7, 2011
Large-scale similarity search profiling of ChEMBL compound data setsKathrin Heikamp, Jürgen BajorathJournal of Chemical Information and Modeling|July 29, 2011
How do 2D fingerprints detect structurally diverse active compounds? Revealing compound subset-specific fingerprint features through systematic selectionKathrin Heikamp, Jürgen BajorathJournal of Chemical Information and Modeling|March 23, 2013
Prediction of compounds with closely related activity profiles using weighted support vector machine linear combinationsKathrin Heikamp, Jürgen BajorathExpert Opinion on Drug Discovery|December 6, 2013
Support vector machines for drug discoveryKathrin Heikamp, Jürgen BajorathChemical Biology & Drug Design|December 21, 2012
The future of virtual compound screeningKathrin Heikamp, Jürgen BajorathJournal of Chemical Information and Modeling|June 27, 2013
Comparison of confirmed inactive and randomly selected compounds as negative training examples in support vector machine-based virtual screeningKathrin Heikamp, Jürgen BajorathChemical Biology & Drug Design|December 1, 2010
Potency-directed similarity searching using support vector machinesAnne M Wassermann, Kathrin Heikamp, Jürgen BajorathJournal of Chemical Information and Modeling|April 16, 2013
Compound pathway model to capture SAR progression: comparison of activity cliff-dependent and -independent pathwaysDagmar Stumpfe, Dilyana Dimova, Kathrin Heikamp, et al.Chemical Biology & Drug Design|January 30, 2014
Modeling of compound profiling experiments using support vector machinesJenny Balfer, Kathrin Heikamp, Stefan Laufer, et al.Journal of Medicinal Chemistry|March 27, 2013
Do medicinal chemists learn from activity cliffs? A systematic evaluation of cliff progression in evolving compound data setsDilyana Dimova, Kathrin Heikamp, Dagmar Stumpfe, et al.Pageof 54