Proteochemometrics is a QSAR approach developed by Wikberg et al. (BBA, 1525, 2001, 180). It deals with ligands binding to a set of similar proteins. In a conventional QSAR analysis, the X matrix of descriptors includes only chemical information from ligands. The proteochemometric X matrix contains information from both proteins and ligands. Proteochemometrics is specifically designed to solve QSAR tasks where a set of ligands bind to a set of related proteins. One single proteochemometrics model could potentially predict peptide binding to a whole group of MHC proteins. Reference: Dimitrov et al., Peptide binding to the HLA-DRB1 supertype: A proteochemometrics analysis, Eur. J. Med. Chem., 45(1), 236-243, 2010.

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