Protein Quadratic Indices of the "Macromolecular Pseudograph's [alpha]-Carbon Atom Adjacency Matrix". 1. Prediction of Arc Repressor Alanine-mutant's Stability

This report describes a new set of macromolecular descriptors of relevance toprotein QSAR/QSPR studies, protein's quadratic indices. These descriptors are calculatedfrom the macromolecular pseudograph's α-carbon atom adjacency matrix. A study of theprotein stability effects for a complete...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2004-12, Vol.9 (12), p.1124
Main Authors: Ponce, Yovani Marrero, Marrero, Ricardo Medina, Castro, Eduardo A, Armas, Ronal Ramos de, Díaz, Humberto Gonzalez, Zaldivar, Vicente Romero, Torrens, Francisco
Format: Article
Language:English
Subjects:
Carbon
Discriminant analysis
Mutation
Pharmacy
Proteins
Regression analysis
Research methodology
Online Access:Get full text
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Summary:This report describes a new set of macromolecular descriptors of relevance toprotein QSAR/QSPR studies, protein's quadratic indices. These descriptors are calculatedfrom the macromolecular pseudograph's α-carbon atom adjacency matrix. A study of theprotein stability effects for a complete set of alanine substitutions in Arc repressorillustrates this approach. Quantitative Structure-Stability Relationship (QSSR) modelsallow discriminating between near wild-type stability and reduced-stability A-mutants. Alinear discriminant function gives rise to excellent discrimination between 85.4% (35/41)and 91.67% (11/12) of near wild-type stability/reduced stability mutants in training andtest series, respectively. The model's overall predictability oscillates from 80.49 until82.93, when n varies from 2 to 10 in leave-n-out cross validation procedures. This valuestabilizes around 80.49% when n was
ISSN:1420-3049
DOI:10.3390/91201124