RDKit UGM 2019 in Hambrug! #RDKit #Chemoinformatics

Last week, I participated RDKitUGM 2019! In this year, there were more than a hundred participants in the UGM. The meeting is growing year by year. The meeting repo is below and I think some presentation will be uploaded in few days ~ weeks I think.


And twitter has tag is #RDKitUGM2019.

Following document is a memorandum for myself. It is not fully cover the meeting topics and don’t describe details because some works are unpublished.

Agenda https://github.com/rdkit/UGM_2019/blob/master/Info/Draft_Agenda.pdf


Floriane Montanari and Robin Winter: Utilizing in silico models in both directions: prediction and optimizing the properties of small molecules

Mahendra Awale: SAR Transfer via Matched Molecular Series

  • I thought MMS/MMP is useful for ADMET SAR transfer but difficult for bio activity SAR transfer.
  • But he presented some examples for bio activity SAR transformation.
  • MMS is easy to understand for MedChem compared to deep learning.
  • It is very interesting approach for me.
  • https://www.ncbi.nlm.nih.gov/pubmed/30108724

Martin Vogt:Systematic extraction of analogue series from large compound collections

Paul Czodrowski: Is bigger always better? Comparing two strategies for the generation of predictive models based on different computational resources

Chaya Stern: Improving molecular models by generating high-quality quantum chemistry data

Esben Bjerrum: Molecular De Novo Design – using Deep Learning Encoders and Generators together with RDKit

  • Some years ago, AZ group published RNN based molecular generator named REINVENT. I think it is quite nice tool. And In the presentation, conditional RNN based generator is described.
  • You can find his nice talk material following url. link


Dominique Sydow and Jaime Rodríguez-Guerra: TeachOpenCADD: An open source teaching platform for computer-aided drug design

Jan Halborg Jensen: Quantum chemistry meets cheminformatics

Brian Kelley: "Learned" Molecule Representations – a technical comparison with data from real projects

  • This talk is very useful for me. The way of molecular representations are described.

Christoph Bauer: Generation of Bimolecular 3D Complex Structures with RDKit

Suliman Sharif: Cocktail Shaker: An open source drug expansion and enumeration library using Python and RDKit

Lighting talk and poster sessions

  • There many interesting topics in these sessions.
  • Such as rdkit-neo4j integration, rdkit-QM integration, MMPDB cloud funding etc…

And day3, I participated Knime Work shop because recent knime has lots of useful node. I could learn how to use knime in chemoinformatics.

I could have useful discussions with participants and enjoy not only the meeting but also food (of course beer too!), view of Hamburg.

I would like to say thank you all participants. I got a lot of energy and motivation from the UGM.


Published by iwatobipen

I'm medicinal chemist in mid size of pharmaceutical company. I love chemoinfo, cording, organic synthesis, my family.

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