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Which are the 10 most popular chemicals on Wikipedia? Maybe not surprisingly (?), alkaloids and controversial drugs are among them (17k pages in total). Examined using Wolfram #Mathematica (V12), Wiki Chem. Struct. Expl. (great project!) + ChemDraw Peter Ertl @targos89

Craig plot 2.0 #cheminformatics peter-ertl.com/molecular/subs…

"Craig plot 2.0: an interactive navigation in the substituent bioisosteric space" appeared in J. Cheminformatics jcheminf.biomedcentral.com/articles/10.11… you can play with the web tool here: bit.ly/craigplot

Cheminformatics Analysis of Natural Product Scaffolds: Comparison of Scaffolds Produced by Animals, Plants, Fungi and Bacteria appeared in Molecular Informatics. dx.doi.org/10.1002/minf.2…, free preprint available here biorxiv.org/content/10.110… #cheminformatics

"Artificial intelligence in chemistry and drug design" - our editorial introducing a special issue of Journal of Computer-Aided Molecular Design about #AI #ML #cheminformatics doi.org/10.1007/s10822…

"Identification of Bioisosteric Substituents by a Deep Neural Network" appeared in JCINF #cheminformatics dx.doi.org/10.1021/acs.jc…

Our paper "The Most Common Functional Groups in Bioactive Molecules and How Their Popularity Has Evolved over Time" is now available in JMedChem. pubs.acs.org/doi/full/10.10… #cheminformatics

A web tool to identify bioisosteric scaffold analogs using Scaffold Keys is available peter-ertl.com/molecular/scaf… Feedback appreciated! #cheminformatics #medchem

The popular JSME molecule editor in #JavaScript is now available on GitHub jsme-editor.github.io If you are using an older JSME, update to the latest version 2020.12. See there also a JSME Hall of Fame with links to many cool #cheminformatics tools using JSME.

The web tool for identification of bioisosteric scaffolds bit.ly/scaffoldkeys has been enhanced by the possibility to color hits by their preferences for various target classes. The full description is available at doi.org/10.26434/chemr… #cheminformatics #medchem #compchem

"A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants" is available at ChemRxiv doi.org/10.26434/chemr… The web tool itself is here: bit.ly/getsigmas #cheminformatics #QSAR #compchem #medchem

Magic Rings - interactive navigation in the chemical and target space of 40,000 rings extracted from 1 billion molecules: bit.ly/magicrings Theory and data available in @JCIM_ACS pubs.acs.org/doi/full/10.10… #cheminformatics #compchem #medchem

"Substituents of life: The most common substituent patterns present in natural products" was published in Bioorg. Med. Chem. doi.org/10.1016/j.bmc.… The free preprint is available in ChemRxiv chemrxiv.org/engage/chemrxi… #cheminformatics

Ring Replacement Recommender web tool is available at bit.ly/ringreplacement. It allows identification of activity improving bioisosteric ring replacements. The theory is described in our paper in Eur. J. Med. Chem. doi.org/10.1016/j.ejme…. #cheminformatics #compchem #medchem

The traditional social highlight of the #2022iccs #cheminformatics conference is the sailing in the IJsselmeer and Markermeer. The participants have to help with hoisting the sails.

A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants - you can now calculate Hammett sigmas for any organic substituent and many inorganic ones - web tool peter-ertl.com/molecular/subs… theory here …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cm… #cheminformatics #medchem

At the #RDKitUGM2022 somebody asked about the JSME query features. They may be enabled by the "query" key in the editor options. And any SMARTS may be entered using the X atom, anyway. See also the JSME docu at GitHub jsme-editor.github.io/help.html

Our classic SAscore jcheminf.biomedcentral.com/articles/10.11… is performing quite well in a recent comparison of 4 synthetic accessibility measures chemrxiv.org/engage/chemrxi… #cheminformatics

Our JMedChem TPSA paper pubs.acs.org/doi/full/10.10… reached 3000 citations today! Something not expected at the time of writing. Advice to young scientists: make your papers useful, open and release all data (and you will still need a little bit of luck😀) #cheminformatics #medchem

Boronic Acid Navigator web tool peter-ertl.com/molecular/boro… allows navigation in the property and structural space of boronic acids. Theory available in Bioorg. Med. Chem. authors.elsevier.com/a/1hNHn3S7Zk5l… #cheminformatics #medchem #compchem