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Atom, Atom-Type, and Total Linear Indices of the “Molecular Pseudograph’s Atom Adjacency Matrix”: Application to QSPR/QSAR Studies of Organic Compounds
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Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability

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Department of Pharmacy, Faculty of Chemical-Pharmacy, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
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Department of Drug Design, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
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Department of Microbiology, Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba
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INIFTA, División Química Teórica, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentina
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Faculty of Informatics, University of Cienfuegos, Cienfuegos, Cuba
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Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100 Burjassot (València), Spain
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Author to whom correspondence should be addressed.
Molecules 2004, 9(12), 1124-1147; https://doi.org/10.3390/91201124
Received: 2 June 2004 / Revised: 12 December 2004 / Accepted: 13 December 2004 / Published: 31 December 2004
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 View Full-Text
Keywords: Protein Stability; Arc Repressor; Alanine-Substitution Mutant; TOMOCOMD Software; Protein Quadratic Indices; QSPR. Protein Stability; Arc Repressor; Alanine-Substitution Mutant; TOMOCOMD Software; Protein Quadratic Indices; QSPR.
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Ponce, Y.M.; Marrero, R.M.; Castro, E.A.; Ramos de Armas, R.; Díaz, H.; Zaldivar, V.R.; Torrens, F. Protein Quadratic Indices of the “Macromolecular Pseudograph’s α-Carbon Atom Adjacency Matrix”. 1. Prediction of Arc Repressor Alanine-mutant’s Stability. Molecules 2004, 9, 1124-1147.

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