Computational hit identification

Importantly, each of the different VS methods used here identified one or two distinct hits that were not detected by the other methods. These findings illustrate that parallel application of different types of VS methods typically increases the probability of success. This is due to the fact that the performance of VS methods is often influenced by compound class-specific features. 

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Agrafiotis DK, Rassokhin DN, Lobanov VS (2001) Multi-dimensional scaling and visualization of large molecular similarity tables. J Comput Chem 22 488-500. 

Bajorath J (2002) Integration of virtual and high-throughput screening. Nat Rev Drug Discov 1 882-894. 

Bajorath J (2004) Understanding chemoinformatics a unifying approach. Drug Discov Today 9 13-14. 

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