Presentation at ACS “Can a Free Access Structure-Centric Community for Chemists Benefit Drug Discovery?”Posted by: Antony Williams in ChemSpider Chemistry, ChemSpider Services, Community Building, Purpose and People
Copyright©2008 Antony Williams
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.Stumble it!