Peter Ertl

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

@wpwalters @JMedChem 😀Thank you Pat!

@peter_ertl @JMedChem Congrats, Peter! I'm certain I've used your algorithm at least 3,000 times in the intervening 23 years.

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

@ChEMBL @emblebi Very good news that the NP-likeness score has been added to @ChEMBL 32! Thank you @BZdrazil and the whole team!

Check out ChEMBL 32, freshly released :) chembl.blogspot.com/2023/03/chembl… ebi.ac.uk/chembl/ #drugdiscovery @emblebi

@jwmay Sorry @jwmay for very late answer, I am not very active on twitter now. Will forward your issue to Bruno Bienfait, who is doing JSME development.

@peter_ertl Where is the best place to report JSME bugs/issues, the GitHub doesn't seem very active. I've found that setAtom does not always trigger events correctly when using the keyboard. youtube.com/watch?v=2-Qey2…

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

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

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

@johnpoverington Zotero can automatically rename pdf files based on the parent metadata to somethin like author and journal citation. A future version of Zotero will provide additional options for customizing the naming format.

@baoilleach @johnpoverington Dave welded the sculpture himself from the old surplus naval buoys (no idea how he got them to Santa Fe). The 4th person is my Novartis colleague Paul Selzer.

@peter_ertl @johnpoverington Nice. From left Peter Ertl, Dave Weininger, Mick Kappler and ... the artist?

@baoilleach @johnpoverington And here also with the creator of the sculpture himself! Dave Weininger 2nd from the left.

@johnpoverington More here in Brooke's article: belledejour-uk.medium.com/the-drugs-won-…

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.

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

"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

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

"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

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

@baoilleach Thanx Noel, yes the BSD license.

@peter_ertl Great to see, Peter. Is the BSD licence a new addition too?

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.

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