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Peter Ertl
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cheminformatician, director at Novartis (as well as keen bird-watcher and hiker)
cheminformatician, director at Novartis (as well as keen bird-watcher and hiker)

131 followers
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In silico generation of novel, drug-like chemical matter using the LSTM neural network
https://arxiv.org/ftp/arxiv/papers/1712/1712.07449.pdf
This was my first experience with the arXiv; everything went smoothly and I liked it very much. Immediate publication, formatting and images exactly as I want them and, of course, open access. Of course, it is a publication without peer review, but I am not so sure whether this is really a disadvantage (I have seen already too many biased and incompetent reviewers and journal editors :-). It is a pity that the arXiv does not publish manuscripts in the area of “classical” cheminformatics and computational chemistry. The new chemRxiv launched recently by three chemical societies seems to be starting very slowly.
And BTW if somebody is interested in deep learning in cheminformatics and wants to try to generate his (or her) own novel drug-like molecules using the LSTM neural network let me know and I will be glad to send the Python code we used in the article (the code requires Python3, Keras and TensorFlow).
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He died so we may live in liberty
Today, during a hike in Aesch (near Basel), I discovered a monument commemorating crash-landing of an american flying fortress B17 in 1943. The plane was heavily damaged by an anti-aircraft fire over Germany and the pilot could not return to its base in England. The navigator died and the rest of the crew was detained in Switzerland until end of the war. One member met his luck there and married a Swiss girl.

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An algorithm to identify functional groups in organic molecules
Do you know what is the most common chemistry functional group?
You can find out in my recent article in the J. Cheminformatics
dx.doi.org/10.1186/s13321-017-0225-z
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Chemical structure search over the Internet
Do you want to make chemical search over the whole Internet? You can. Draw molecule in the +JSME Editor (or drag and drop it there from another application, or just paste SMILES) and select “Search chemical structure” from the Copy/Paste menu. The magic behind is the InChIKey, Emscripten and +Bruno Bienfait who converted the InChI software to JavaScript so it runs in the browser. Give it a try at the JSME Homepage http://peter-ertl.com/jsme/ or download the editor for local use.
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A Pelican
One does not expect to meet an african Pelican on a walk around Basel, but exactly this happened to me. It is probably an escapee from captivity from some bird park or ZOO. The pelican was fully enjoying his freedom and successfully catching fish. You can see it here: https://youtu.be/KY76oDUe91A
It was better then the ZOO!
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8/14/16
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Scaffold Map on the front page
Representative ligands from the PDB displayed as Scaffold Map http://goo.gl/gm6Ocn made it to the front page of Chemical Biology & Drug Design http://goo.gl/fswm6p
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