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Welcome to the Gohlke group

Computational Pharmaceutical Chemistry and Molecular Bioinformatics


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We present DrugScore2018, a new version of the knowledge-based scoring function DrugScore, which builds upon the same formalism used to derive DrugScore but exploits a training data set of nearly 40 000 X-ray complex structures.


Read more about DrugScore2018 here.



04/18: Grants for computing time on JUWELS, Juelich Supercomputing Center, for molecular simulations on an ion channel, a phospholipase, and a sweet taste receptor approved.


Member of / funded by:

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Holger Gohlke also heads the John von Neumann Institute (NIC) Research Group "Computational Biophysical Chemistry" at Forschungszentrum Jülich. NIC.png


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