Friday, 3 June 2022

Diagnosing problems with SMILES

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For my poster at the upcoming ICCS, I wanted to categorise any problems with the SMILES strings generated by a recurrent neural network. I d...
Tuesday, 26 April 2022

Threading time through Vortex

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Vortex (a chemical spreadsheet/visualisation software from Dotmatics) has a plugin system built around Jython. Simply drop a .vpy file into ...
Sunday, 30 May 2021

Combining protein structure with deep generative models for ligands

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Journal of Cheminformatics has just published the first result from a collaboration between ourselves at Sosei Heptares and the Andreas Bend...
Monday, 18 January 2021

Data/cheminf/compchem openings at Sosei Heptares

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A year and a half into my new life in pharma, and I'm really enjoying it. And now we're looking for new members of the team at Sosei...
Saturday, 24 October 2020

The SMILES reading benchmark - two years on

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In August 2017, after attending an InChI meeting at the NIH in Bethesda, I had the idea of putting together a SMILES reading benchmark . I ...
Sunday, 11 October 2020

Finding matched pairs of a peptide at the RDKit UGM

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The recent RDKit UGM was a masterclass in how to organise a conference virtually, successfully replicating at least some of the in-person e...
Friday, 9 October 2020

Comparing methods two-by-two

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It is common to compare different methods using results from N distinct datasets. My earlier blogpost described why the mean rank is not a ...
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