Publications

Supporting Information of publications.

Kinase profiling studies  
└── Kinome-wide profiling prediction of small molecules
└── Profiling prediction of kinase inhibitors

Compound optimization tools
└── Coupling_MMPs_with_ML

Featurizations of molecules - employing natural language processing techniques
└── Mol2vec_Learning_vector_representations_of_molecular_substructures

These projects were supported by BioMed X Innovation Center, Heidelberg

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• Kinome-wide profiling prediction of small molecules
  Sorgenfrei F.A., Fulle, S., Merget, B., ChemMedChem, 2017, in press. Link

• Profiling prediction of kinase inhibitors
  Merget, B.,Turk, S., Eid, S., Rippmann, F., Fulle, S., J. Med. Chem., 2017, 60, 474−485. Link.

• Coupling matched molecular pairs with machine learning for virtual compound optimization
  Turk, S., Merget, B., Rippmann, F, Fulle, S., J. Chem. Inf. Model. DOI: 10.1021/acs.jcim.7b00298 Link.

• Mol2vec: Unsupervised machine learning approach with chemical intuition
  Jaeger, S.,Fulle, S., Turk, S., J. Chem. Inf. Model. DOI: 10.1021/acs.jcim.7b00616 Link.