Towards the chemometric dissection of peptide--HLA-A*0201 binding affinity: comparison of local and global QSAR models.

Journal article

The affinities of 177 nonameric peptides binding to the HLA-A*0201 molecule were measured using a FACS-based MHC stabilisation assay and analysed using chemometrics. Their structures were described by global and local descriptors, QSAR models were derived by genetic algorithm, stepwise regression and PLS. The global molecular descriptors included molecular connectivity chi indices, kappa shape indices, E-state indices, molecular properties like molecular weight and log P, and three-dimensiona...

Expand abstract

Authors: Doytchinova, I; Walshe, V; Borrow, P; Flower, DR

• Publication status: Published
• Journal: Journal of computer-aided molecular design
• Volume: 19
• Issue: 3
• Pages: 203-212
• Publication date: 2005-03-01
• DOI: 10.1007/s10822-005-3993-x
• EISSN: 1573-4951
• ISSN: 0920-654X
• Language: English
• Keywords: Amino Acid Sequence; HLA-A2 Antigen; Regression Analysis; Oligopeptides; Algorithms; Binding Sites; Models, Theoretical; HLA-A Antigens; Quantitative Structure-Activity Relationship