The ScreenDB Virtual Screening Platform - Latest News

presentation · 9 years ago
by Dragos Horvath (Université de Strasbourg, Centre National pour la Recherche Scientifique (CNRS))

A radical restructuration of our ChemAxon-powered virtual screening web server is ongoing: adoption of new standardization rules, inclusion of various ISIDA property-labeled (thus implicitly pH-sensitive) descriptors, parallelization of time-consuming tasks on a Torque queuing system-based cluster, and Kohonen-map driven acceleration of similarity-based virtual screening. By the date of the UGM, we expect the entire ZINC set to be pH-dependently standardized (including tautomerization), described and uploaded into ScreenDB. Virtual Screening benchmarks will be performed and reported - or not! If the planned uploading fails, the discussion will (unfortunately) focus on the encountered problems...

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