Molecular Design

Controlling the behavior of compounds and materials by manipulation of molecular properties.

Sunday, 9 August 2020

How not to repurpose a 'drug'

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<< previous || next >> I sometimes wonder what percentage of the pharmacopoeia will have been proposed for repurposing for ...
Sunday, 2 August 2020

Why fragments?

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Paramin panorama Crystallographic fragment screens have been run recently against the main protease (at Diamond ) and the Nsp3 macrodomain (...
4 comments:
Saturday, 18 July 2020

SARS-CoV-2 main protease. Crowdsourcing, peptidomimetics and fragments

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<< previous || next >> “Just take the ball and throw it where you want to. Throw strikes. Home plate don’t move.” Satchel P...
2 comments:
Wednesday, 27 May 2020

COVID-19 stuff

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|| next >> It’s been ages since the last blog post. I’d been thinking of marking my return with an April Fools post but this didn’t ...
Wednesday, 29 May 2019

Transforming computational drug discovery (but maybe not)

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"A theory has only the alternative of being right or wrong. A model has a third possibility: it may be right, but irrelevant." ...
2 comments:
Saturday, 11 May 2019

Efficient trajectories

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I'll examine an article entitled ‘Mapping the Efficiency and Physicochemical Trajectories of Successful Optimizations’ (YL2018) in t...
Tuesday, 9 April 2019

A couple of talks on Figshare

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I've started using Figshare and have uploaded my first two harangues. Late last month, I did a talk on ligand efficiency at Evotec U...
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