Category Archive: Drug-likeness


Chemical probes and parallel database worlds – who wants to know? More publishing fun

    This post is long and a highly detailed description of the challenges involved in getting scientific work published on one level, on another it gets to the heart of discoverability of data, data analysis and just the slog of publishing something that you hope is going to interest others in your direct field. …

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The most expensive data set I have modeled – dont blink (over $500M)

The cost of data generated in science is probably not something many people ponder. When I look back over some of the datasets I have looked at over the years its interesting to speculate on the costs of the underlying data. Working for pharmaceutical companies, data from specialist tests for toxicities (e.g. hERG) probably ran …

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Greater than the sum of the parts – issues in drug discovery

Inspired by the years of reading and also recent collaborative forays into the complexity of data quality and tools used for dispensing in HTS I have started to list issues that we need to be aware of in drug discovery (“anything that can go wrong – which will go wrong”). 1. How you move liquids …

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Designed obsolescence and drug resistance: are they really that different?

My recent ‘bad luck’ with iPhones, iPad and a Sony Vaio laptop had me thinking about obsolescence, so much so that I fell asleep trying to remember the very word. What about pharmaceuticals, are they designed to become obsolete? Are we living in a world in which the things we rely on ultimitately become obsolete …

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Molecular shape similarity and “Bath Salts”: Anatomy of a collaboration

Being so intrigued by the mechanics of scientific collaboration it is a fun excercise to rewind and find out how one started work on a project in the first place.┬áLets take the result of a recent multigroup collaboration led by my long time friend and collaborator Matthew Krasowski (Dept of Pathology, University of Iowa). This …

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Drug-likeness, multiple optimization and Alerts

As mentioned in the last blog I have been reading and digesting the fascinating paper by Bickerton et al., entitled “quantifying the chemical beauty of drugs”. Part of their paper came up with quantitative estimate of drug likeness (QED) based on multicriteria optimization. Had a busy week so I am a bit slower than Derek …

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