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

2 December 2020
AI3SD Winter Seminar Series: Robots, AI and NLP in Drug Discovery

9 December 2020
Beyond Screening: CRISPR as a Validation Tool

10 December 2020
Cambridge New Therapeutics Forum December Meeting

16 December 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!)

12 February 2021
Young Modellers’ Forum 2021
(abstract deadline 11 December 2020)

7-10 June 2020
QSAR 2021: From QSAR to New Approach Methodologies (NAMs)
(abstract deadline 30 January 2021), registration open



Research Associate/Fellow in Computational Chemistry: Green and Sustainable Chemistry
University of Nottingham

Postdoc: Bioinformatic Analysis (Transcriptomics/Proteomics Data)
Department of Chemistry, University of Cambridge

Postdoc: Multi-Omics Data Analysis
Milner Therapeutics Institute

Application Scientist
Litlington/Cambridge area

Computational Toxicologist

PhD Position: Exploring chemical space for computational materials discovery
University of Southampton


Postdoc Machine Learning (ML) to structure‐based virtual screening
Cancer Research Center of Marseille (CRCM)
Marseille, France

PhD Position in Cheminformatics: Big Data and Artificial Intelligence
University of Berne
Berne, Switzerland

IT/Software Engineer
Larnaca, Cyprus

Data Engineer (Cellular Microscopics)
Uppsala University
Uppsala, Sweden

Director of Computational Chemistry
Biberach, Germany

Postdoctoral researcher in computational drug discovery
Leiden University
Leiden, The Netherlands

Head of AI & Cheminformatics
Zurich, Switzerland


Depth First – Blog by Rich Apodaca
(cheminformatics discussions across the area, run continuously for now close to 15 years!)

Cheminformatics Resources by Pat Walters
(carefully curated list by one of the experts in the field)

Open Chemical Sciences Workshops
(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
(an excellent resource e.g. for scientists new to KNIME and the cheminformatics/repurposing field)

A Grammar of Graphics for Python
(just as the title says)

Struct2IUPAC – Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations–_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:
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.)

… and certainly beyond Cheminformatics

“The Year of Blur – How isolation, monotony and chronic stress are destroying our sense of time”

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,

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