Dear All,
I would like to circulate some current Cheminformatics- (and related) news to everyone as follows. If you have information from your side for distribution please just let me know, and I am happy to include it on the next occasion!
So here we go…
Events
28 February 2023
14th EFMC-YSN MedChemBioOnline: Successful Stories of Women in Science: Inspiring Career Path
Virtual Event
https://www.medchembio.online
13-15 March 2023
35th Molecular Modeling Workshop 2023 (abstract submission open until 26 Feb!)
Erlangen, Germany
https://mmws2023.mgms-ds.de
16 March, 15 June 2023
Berlin Modeler Stammtisch
Berlin, Germany
https://www.eventbrite.com/e/berlin-modeler-stammtisch-tickets-442932221197
6 April 2023
Using molecular dynamics to produce an ensemble of protein conformations for more biologically relevant docking experiments
Virtual Event
https://www.cresset-group.com/about/events/using-molecular-dynamics
16-20 April 2023
SCS Spring School on Digital Chemistry, Applied to Drug & Crop Protection Discovery
Les Diablerets, Switzerland
https://aisem23.scg.ch
17-19 April 2023
KNIME Spring Summit 2023
Berlin, Germany and Virtual
https://www.knime.com/summits-data-talks
24/25 April 2023
Stanford Drug Discovery Symposium 2023
Stanford, CA and Virtual
https://med.stanford.edu/cvi/events/2023-drug-discovery-conference.html
24 May 2023 – save the date!
Berlin Digital Science for Drug Discovery Seminar
Berlin, Germany and Virtual
http://digidrug.net
7 June 2023 – save the date!
Cambridge Cheminformatics Meeting
Cambridge, UK and Virtual
http://www.c-inf.net
19-23 June 2023
Bridging length scales with machine learning: from wavefunctions to thermodynamics
Berlin, Germany
https://sites.google.com/view/cecam-psik-2023
4/5 September 2023
6th Artificial Intelligence in Chemistry Symposium (abstract submission open!)
Cambridge, UK
https://www.rscbmcs.org/events/aichem23
10-15 September 2023
EUROPIN Summer School on Drug Design
Vienna, Austria
https://pharminfo.univie.ac.at/summerschool/2023
Jobs
(Senior) Machine Learning Scientist – Protein Design
Cinference
Berlin, Germany
https://www.linkedin.com/jobs/view/3465655110
Computational Toxicologist
Sanofi
Franfkurt, Germany
https://www.linkedin.com/jobs/view/3464778410
Postdoc – Virtual Screening for DNA-Encoded Library Technology
Amgen
Copenhagen, Denmark
https://www.linkedin.com/jobs/view/3461689771
Senior Cheminformatics Data Scientist
BenevolentAI
London, UK
https://www.linkedin.com/jobs/view/3491199778
Postdoc Software Engineering for Digital Chemical Robotics
University of Glasgow
Glasgow, UK
https://www.jobs.ac.uk/job/CXM815/research-associate-fellows-software-engineering-for-digital-chemical-robotics
Postdoctoral Researchers in Hybrid Structure-Enabled ML for Drug Discovery
Charite
Berlin, Germany
https://www.choderalab.org/jobs#berlin
PhD Studentships – Multi-target therapeutics, Phenotype-guided design, NLP, …
Chalmers University
Gothenburg, Sweden
http://ailab.bio/dsai-recruitment
Postdoc, PhD Studentship – Discovery of novel peptide-GPCR signalling systems across evolutionary domains
https://candidate.hr-manager.net/ApplicationInit.aspx/?cid=1307&departmentId=19218&ProjectId=158445
https://candidate.hr-manager.net/ApplicationInit.aspx/?cid=1307&departmentId=19218&ProjectId=158429
Cheminformatics…
Generative Molecular Design – We Need to Raise the Bar
https://practicalcheminformatics.blogspot.com/2023/02/generative-molecular-design-we-need-to.html
by Pat Walters – single (and often artificial) objectives are just now enough for generative design to have meaningful impact
Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks
https://chemrxiv.org/engage/chemrxiv/article-details/60c751a29abda28a36f8dc36
https://github.com/MolecularAI/deep-molecular-optimization
… related to the previous point; incorporating multiple objectives and physchem in optimization
“MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs.”
http://www.mayachemtools.org/
Under development for more than 10 years now and quite comprehensive in functionality
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?
https://arxiv.org/pdf/2302.07134.pdf
Short answer: Yes for pocket detection, no for site-directed docking
The recording of the Cambridge Cheminformatics Meeting on 8 February is now online…
https://youtu.be/NqMR83LZMOE
… as is the recording of the Berlin Digital Science for Drug Discovery meeting on 15 February:
https://youtu.be/uogTLxcq0Rs
… beyond cheminformatics …
Recursion ‘Download Day’ 2023
https://www.youtube.com/watch?v=NcxccxI8PWQ
An overview of Recursion’s technology, projects, etc.
… and clearly beyond cheminformatics
Scientist, Chocolate Productivity
https://www.linkedin.com/jobs/view/3462786980
For those needing a real career change
I believe this is all from my side for now – if you have any information for me to circulate, or wish to present at one of our next Cambridge Cheminformatics or Digital Science for Drug Discovery Meetings, please just let me know, cheers!
Best wishes,
Andreas