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ChemSpider and CaffeineFix
In collaboration with ChemSpider, CaffeineFix technology is now being used to make suggestions whenever a ChemSpider user’s query doesn’t match a synonym in ChemSpider. CaffeineFix enables the...
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Name to Structure, not just for systematic names
While advanced software now exists for converting systematic chemical names to structures, the humble chemical line formula has for the most part avoided the limelight. For a long time LeadMine has...
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R or S? Let’s vote
CC[C@](CO)([H])[14CH2]CThe CIP (Cahn-Ingold-Prelog) priority rules are used to assign R and S labels to stereocentres. However it is known to be very prone to mis-implementation: The CIP System Again:?...
View ArticleEnabling Machines to Read the Chemical Literature (ACS Session)
I am organizing a session at the August ACS meeting in Boston entitled: Enabling Machines to Read the Chemical Literature: Techniques, Case Studies & Opportunities Abstracts are still being...
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Chemistry Enabling Chinese, Japanese and Korean Patents
Last week I presented a poster at the EPO’s East Meets West conference. This conference focuses on the current state of the patent systems in Asia and what can be achieved in the future. The poster...
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Using Wikipedia to understand disease names
We recently got back from the BioCreative V meeting. In this we participated in two tracks, one of which was to extract chemicals/genes/proteins from patent abstracts, while the other was to identify...
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Assembling a large data set for melting point prediction: Text-mining to the...
As part of a project initiated by Tony Williams and the Royal Society of Chemistry, I have been working with Igor Tetko to text-mine melting and decomposition point data from the US patent literature...
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PhD positions available in Big Data Analysis in Chemistry
NextMove Software is a partner in the Horizon 2020 MSC ITN EID BigChem project. Ten PhD positions are available in the area of “Big Data Analysis in Chemistry”, all of which offer a mix of time spent...
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Analysing the last 40 years of medicinal chemistry reactions
In collaboration with Novartis (with particular thanks to Nadine Schneider) we have published a paper on the the analysis of reactions that we have text-mined from 40 years of US medicinal chemistry...
View ArticleWorkshop at Bio-IT World on extraction of information from medicinal...
Next month, at Bio-IT World, I will be co-hosting a workshop with Chris Southan (Guide to Pharmacology) and Paul Thiessen (PubChem) entitled “Digging Bioactive Chemistry Out of Patents Using Open...
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