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List of works by Georg Hinselmann

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligand-based virtual screening ⬇️

scientific article published on July 6, 2011

Atomic local neighborhood flexibility incorporation into a structured similarity measure for QSAR

scientific article published on 01 March 2009

Automatic pharmacophore model generation using weighted substructure assignments

Boltzmann-Enhanced Flexible Atom-Pair Kernel with Dynamic Dimension Reduction.

scientific article published on 5 April 2011

Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets

Estimation of the applicability domain of kernel-based machine learning models for virtual screening

scientific article

Interpreting linear support vector machine models with heat map molecule coloring ⬇️

scientific article published on March 25, 2011

Kernel-based estimation of the applicability domain of QSAR models

Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics ⬇️

scientific article published on January 5, 2011

Linking the epigenome to the genome: correlation of different features to DNA methylation of CpG islands

scientific article

Modeling and benchmark data set for the inhibition of c-Jun N-terminal kinase-3.

scientific article

Optimal assignment methods for ligand-based virtual screening

scientific article (publication date: 25 August 2009)

Probabilistic Modeling of Conformational Space for 3D Machine Learning Approaches

scientific article published on 17 May 2010

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints ⬇️

scientific article (publication date: 10 January 2011)

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