Virtual screening: An in silico tool for interlacing the chemical universe with the proteome

• We highlight the strengths and weaknesses of in silico target discovery (IVS).
• We examine how IVS helps interlacing the chemical universe with the proteome.
• We discuss target identification, protein deorphanisation and drug repurposing by IVS.
• We debate applications on generating signaling pathways and toxicity hypotheses.
• We provide inverse screening validation and target prioritization strategies.

In silico screening both in the forward (traditional virtual screening) and reverse sense (inverse virtual screening (IVS)) are helpful techniques for interlacing the chemical universe of small molecules with the proteome. The former, which is using a protein structure and a large chemical database, is well-known by the scientific community. We have chosen here to provide an overview on the latter, focusing on validation and target prioritization strategies. By comparing it to complementary or alternative wet-lab approaches, we put IVS in the broader context of chemical genomics, target discovery and drug design. By giving examples from the literature and an own example on how to validate the approach, we provide guidance on the issues related to IVS.

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