ChemSpider Blog

A link to the presentation I gave at ACS-Philly yesterday in Rajarshi Guha’s session is provided below. A lot changes between writing an abstract and writing a talk so I had the chance to expose an increasing number of papers ALREADY using ChemSpider as one of its platforms of choice to source information from.

Can a Free Access Structure-Centric Community for Chemists Benefit Drug Discovery?

ChemSpider is an online database of over 20 million chemical structures assembled from well over a hundred data sources including chemical and screening library vendors, publicly accessible databases and resources, commercial databases and Open Access literature articles. Such a public resource provides a rich source of ligands for the purpose of virtual screening experiments. These can take many forms. This work will present results from two specific types of studies: 1) Quantitative Structure Activity Relationship (QSAR) based analyses and 2) In-silico docking into protein receptor sites. We will review results from the application of both approaches to a number of specific examples. QSAR analyses utilizing the ChemModLab environment for assessing quantitative structure-activity relationships will and screening using a molecular surface descriptor model.

Link to presentation

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This entry was posted on Thursday, August 21st, 2008 at 8:42 pm and is filed under ChemSpider Chemistry, ChemSpider Services, Community Building, Purpose and People. You can follow any responses to this entry through the RSS 2.0 feed. You can leave a response, or trackback from your own site.