Cambridge Cheminformatics Newsletter, 30 November 2020

Dear All,

I would like to circulate some recent Cheminformatics (and related) news to everyone as follows:

Events (day times where given are UK time; generally online and free)

1-3 December 2020
NIH Virtual Workshop on Ultra-Large Chemistry Databases
https://www.biosolveit.de/2020/11/18/nih-virtual-workshop-on-ultra-large-chemistry-databases/

2 December 2020
AI3SD Winter Seminar Series: Robots, AI and NLP in Drug Discovery
https://www.eventbrite.co.uk/e/ai3sd-winter-seminar-series-robots-ai-and-nlp-in-drug-discovery-tickets-129289254641

9 December 2020
Beyond Screening: CRISPR as a Validation Tool
https://www.eventbrite.co.uk/e/beyond-screening-crispr-as-a-validation-tool-tickets-128614289803

10 December 2020
Cambridge New Therapeutics Forum December Meeting
https://www.eventbrite.co.uk/e/cambridge-new-therapeutics-forum-december-meeting-tickets-128751333705

16 December 2020
AI3SD Winter Seminar Series: Enhancing Experiments through Machine Learning
https://www.ai3sd.org/ai3sd-event/16-12-2020-ai3sd-winter-seminar-series-enhancing-experiments-through-machine-learning/

10 February 2021, 4pm
Cambridge Cheminformatics Meeting
(agenda and registration available shortly, save the date!)
http://www.c-inf.net

12 February 2021
Young Modellers’ Forum 2021
(abstract deadline 11 December 2020)
https://www.mgms.org/WordPress/conferences/ymf-2020-21/

7-10 June 2020
QSAR 2021: From QSAR to New Approach Methodologies (NAMs)
(abstract deadline 30 January 2021), registration open
http://www.qsar2021.org

Vacancies

UK

Research Associate/Fellow in Computational Chemistry: Green and Sustainable Chemistry
University of Nottingham
Nottingham
https://www.nottingham.ac.uk/jobs/currentvacancies/ref/SCI325620

Postdoc: Bioinformatic Analysis (Transcriptomics/Proteomics Data)
Department of Chemistry, University of Cambridge
Cambridge
https://www.jobs.cam.ac.uk/job/27690/

Postdoc: Multi-Omics Data Analysis
Milner Therapeutics Institute
Cambridge
http://www.jobs.cam.ac.uk/job/27689/

Application Scientist
Cresset
Litlington/Cambridge area
https://www.cresset-group.com/about/careers/

Computational Toxicologist
Procter&Gamble
Reading
https://www.linkedin.com/jobs/view/2316203666

PhD Position: Exploring chemical space for computational materials discovery
University of Southampton
Southampton
https://www.findaphd.com/phds/project/exploring-chemical-space-for-computational-materials-discovery/?p127244

Europe

Postdoc Machine Learning (ML) to structure‐based virtual screening
Cancer Research Center of Marseille (CRCM)
Marseille, France
https://doctorat.campusfrance.org/en/CF202018350

PhD Position in Cheminformatics: Big Data and Artificial Intelligence
University of Berne
Berne, Switzerland
https://gdb.unibe.ch/positions/

IT/Software Engineer
NovaMechanics
Larnaca, Cyprus
http://www.novamechanics.com/index.php/who-we-are/job-opportunities/

Data Engineer (Cellular Microscopics)
Uppsala University
Uppsala, Sweden
http://haste.research.it.uu.se/

Director of Computational Chemistry
Boehringer-Ingelheim
Biberach, Germany
https://tas-boehringer.taleo.net/careersection/global+template+career+section+28external29/jobdetail.ftl?job=2013020&lang=en

Postdoctoral researcher in computational drug discovery
Leiden University
Leiden, The Netherlands
https://www.universiteitleiden.nl/en/vacancies/2020/q4/20-529-postdoctoral-researcher-in-computational-drug-discovery

Head of AI & Cheminformatics
Endogena
Zurich, Switzerland
http://endogena.com/careers/endogena_head_ai_cheminformatics.pdf

Cheminformatics…

Depth First – Blog by Rich Apodaca
https://depth-first.com/articles/
(cheminformatics discussions across the area, run continuously for now close to 15 years!)

Cheminformatics Resources by Pat Walters
https://github.com/PatWalters/resources/blob/main/cheminformatics_resources.md
(carefully curated list by one of the experts in the field)

Open Chemical Sciences Workshops
https://www.macinchem.org/blog/files/985f1982bd8a7e97e885cd8b0c5e56c3-2695.php
(recorded sessions of RSC CICAG workshop now available)

A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00474-z
(an excellent resource e.g. for scientists new to KNIME and the cheminformatics/repurposing field)

A Grammar of Graphics for Python
https://plotnine.readthedocs.io/en/stable/
(just as the title says)

Struct2IUPAC – Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations
https://chemrxiv.org/articles/preprint/Struct2IUPAC_–_Transformer-Based_Artificial_Neural_Network_for_the_Conversion_Between_Chemical_Notations/13274732
(I found this one quite interesting – Transformer networks aim to translate from anything to anything these days)

In case you missed it, the recording of the Cambridge Cheminformatics Meeting on 25 November 2020 is now available:
http://www.c-inf.net
Including “Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization” by Zachary del Rosario, Olin College; and
Efficient molecular similarity search using Elasticsearch” by Konstantin Perikov, Chief Software Engineer, EPAM

… beyond Cheminformatics ….

Free and low cost resources for graduate students, postdocs, and early career researchers (or really anyone else)
(For writing/graphics, data analysis, virtual meetings, managing tasks, etc.)
https://docs.google.com/document/d/1IFbHIN5OOAO0qz-VfCU9nEx4-x6CfArj1-d8ylA2vsU/edit

… and certainly beyond Cheminformatics

“The Year of Blur – How isolation, monotony and chronic stress are destroying our sense of time”
https://www.nytimes.com/2020/10/31/style/the-year-of-blur.html

This is all the information I would like to circulate on this occasion – if you would like to present at one of the next meetings, or have anything you would like me to distribute to everyone, please just let me know.

Have a good time over Christmas and the New Year, and hope to see you again for our meetings in 2021!

All the best,
Andreas

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