Dear all, please read our new #Volume 59, #Issue 3 pubs.acs.org/toc/jcisd8/59/3

In Need of Bias Control: Evaluating #Chemical Data for #Machine Learning in Structure-Based Virtual Screening pubs.acs.org/doi/10.1021/ac… jochen_sieg #Current_Issue #Perspective

New version of the Agenda is available on GitHub github.com/rdkit/UGM_2019… #RDKitUGM2019 #cheminformatics #compchem #chemistry #excitementrises

#GCC2020mainz Spacelight to explore very large chemical spaces. @JCIM_ACS pubs.acs.org/doi/abs/10.102…

#Disconnected Maximum Common #Substructures under Constraints pubs.acs.org/doi/10.1021/ac… @MatthiasRarey #current_issue #Chemical_Information

We have an opening for an engineer at our joint MPIBR+MPIBP Proteomics lab. If you enjoy MS-based method development and have significant experience in proteomics and LC-MS, consider applying! More info at brain.mpg.de/fileadmin/user… and biophys.mpg.de/2126817/proteo… .

Very happy that the first publication of my PHD in Hamburg with @MatthiasRarey , jochen_sieg and Tim Stohn is now published in JCIM & JCTC Journals . We investigated Alternative Locations in the PDB and published a tool to generate correct and relevant structures. pubs.acs.org/doi/full/10.10…

Redocking the PDB #Docking #PDB pubs.acs.org/doi/10.1021/ac… torben_gutermuth @MatthiasRarey #JCIM Vol64 Issue1 #compchem

Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years #deeplearning pubs.acs.org/doi/10.1021/ac… jochen_sieg #JCIM Vol64 Issue16 #Review