When ChemSpider went live in March of this year one of our collaborators, ACD/Labs, contributed certain prediction algorithms to us to allow us to generate a number of PhysChem properties including logP. There are of course MANY logP prediction algorithms available and many discussions regarding which algorithm delivers the best overall performance. We will not engage ourselves in those discussions since the issue of algorithm validation is a long debate and has been reported on many times in other venues. What we have done however is chosen to list the logP values from a number of other algorithms. You will notice that the logP column now contains values from 3 different algorithms: the original ACD/LogP (version 10) algorithm, the XlogP algorithm and the AlogP algorithm (thanks to Igor Tetko). Values have not yet been predicted for all structures but about half of the structures have values from all three algorithms. We hope to add even more properties to ChemSpider in the near future. Watch this space.Stumble it!
14 08 2007