Genetic algorithms in chemometrics and chemistry: A review

Journal of Chemometrics

Volumn 15, Issue 7, 2001, Pages 559-569

  Leardi, Riccardo ^a  

^a UNIVERSITY OF GENOA   (Italy)

Author keywords

Curve fitting; Genetic algorithms; Molecular modelling; Optimization; Regression

Indexed keywords

GENETIC ALGORITHMS;

CHEMICAL PROBLEMS; CHEMOMETRICES; COMPLEX PROBLEMS; CURVES FITTINGS; OPTIMISATIONS; POWER; REGRESSION;

CURVE FITTING;

ALGORITHM; CHEMOMETRIC ANALYSIS; CURVE FITTING; GENETIC ANALYSIS; MOLECULAR MODEL; REVIEW; TECHNIQUE;

EID: 0034868132     PISSN: 08869383     EISSN: None     Source Type: Journal    
DOI: 10.1002/cem.651     Document Type: Review

References (107)

1. Genetic algorithms: Principles of natural selection applied to computation
2. Genetics helping molecular dynamics
3. Understanding and using genetic algorithms. Part 1. Concepts, properties and context
4. Understanding and using genetic algorithms. Part 2. Representation, configuration and hybridization
5. Gates towards evolutionary large-scale optimization: A software-oriented approach to genetic algorithms - I. General perspective
6. Gates towards evolutionary large-scale optimization: A software-oriented approach to genetic algorithms - II. Toolbox description
7. Genetic algorithms in chemistry
8. Learning optimization from nature: Simulated annealing and genetic algorithms
9. Evolutionary optimization: A tutorial
10. An overview of genetic methods
11. Quality criteria of genetic algorithms for structure optimization
12. The quality of optimization by genetic algorithm
13. Genetic algorithms for protein tertiary structure prediction
14. Conformational analysis of a dinucleotide photodimer with the aid of the genetic algorithm
15. An analysis of the genetic algorithm method of molecular conformation determination
16. Conformational searching methods for small molecules. II. Genetic algorithm approach
17. Development of a novel genetic algorithm search method (GAP 1.0) for exploring peptide conformational space
18. Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0 and 3.0
19. New optimization method for conformational energy calculation. Polypeptides: Conformational space annealing
20. The problem of atom-to-atom mapping. An application of genetic algorithms
21. Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems
22. Energy minimization of peptide analogues using genetic algorithms
23. A comparison of direct search method and a genetic algorithm for conformational searching
24. Energy minimization of mixed argon-xenon microclusters using a genetic algorithm
25. Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method
26. Conformational analysis of peptides using Monte Carlo simulations combined with the genetic algorithm
27. Global cluster geometry optimization by a phenotype algorithm with niches: Location of elusive minima, and low-order scaling with cluster size
28. Evolving opportunities in structure solution from powder diffraction data - Crystal structure determination of a molecular system with twelve variable torsion angles
29. Application of genetic algorithms in molecular modeling
30. Genetic algorithms: Introduction and applications
31. Computer-aided molecular design using genetic algorithms
32. On the performance of genetic search for large-scale molecular design
33. Genetic algorithms in computer-aided molecular design
34. Parametric sensitivity and search-space characterization studies of genetic algorithms for computer-aided polymer design
35. Using genetic algorithms for an artificial neural network model inversion
36. Computer-aided molecular design using neural networks and genetic algorithms
37. Designing biodegradable molecules from the combined use of a backpropagation neural network and a genetic algorithm
38. Predicting maximum bioactivity by effective inversion of neural networks using genetic algorithms
39. Design of fuel-additives using hybrid neural networks and evolutionary algorithms
40. Application of genetic algorithms to the general QSAR problem and to guiding molecular diversity experiments
41. Determination of quantitative structure-octane rating relationships of hydrocarbons by genetic algorithms
42. Genetic selection of aromatic substituents for designing test series
43. Genetically evolved receptor models (GERM): A procedure for construction of atomic-level receptor site models in the absence of a receptor crystal structure
44. Genetic algorithms for chemical structure handling and molecular recognition
45. GAME: Genetic algorithm for minimization of energy, an interactive program for three-dimensional intermolecular interactions
46. Flexible ligand docking without parameter adjustment across four ligand-receptors complexes
47. Docking flexible molecules: A case study of three proteins
48. Assessing search strategies for flexible docking
49. Automated docking using a lamarckian genetic algorithm and an empirical binding free energy function
50. Automated docking of peptides and proteins by genetic algorithm
51. Protein folding: Optimized sequences obtained by simulated breeding in a minimalist model
52. Protein structure prediction as a complex adaptive system
53. Protein structure prediction with evolutionary algorithms
54. A critical comparison of search algorithms applied to the optimization of protein side-chain conformations
55. The ineffectiveness of recombination in a genetic algorithm for the structure elucidation of a heptapeptide in torsion angle space. A comparison to simulated annealing
56. Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks
57. Using genetic algorithms for the construction of phylogenetic trees: Application to G-protein coupled receptor sequences
58. Quality criteria of genetic algorithms for construction of phylogenetic trees
59. Genetic algorithms as a strategy for feature selection
60. Genetic algorithms in wavelengths selection: A comparative study
61. Further investigation on a comparative study of simulated annealing and genetic algorithm for wavelengths selection
62. Optimization of prediction error using genetic algorithms and continuum regression: Determination of the reactivity of automobile emissions from FTIR spectra
63. Application of a genetic algorithm to variable selection for PLS models
64. A genetic algorithm for best subset selection in linear regression
65. Genetic algorithms as a method for variable selection in multiple linear regression and partial least squares regression, with applications to pyrolysis mass spectrometry
66. Genetic algorithm-based method for selecting wavelengths and model size for use with partial least-squares regression: Application to near-infrared spectroscopy
67. Genetic algorithms as a tool for wavelength selection in multivariate calibration
68. Genetic-algorithm-based wavelengths selection in multicomponent spectrometric determinations by PLS: Application on indomethacin and acemethacin mixture
69. Genetic algorithm-based protocol for coupling digital filtering and partial least-squares regression: Application to the near-infrared analysis of glucose in biological matrices
70. Optimal wavelength range selection by a genetic algorithm for discrimination purposes in spectroscopic infrared imaging
71. Quantitative analysis of near infrared spectra by wavelet coefficient regression using a genetic algorithm
72. Selection of aroma components to predict sensory quality of Kenyan black teas using genetic algorithms for multiple regression models
73. Application of a genetic algorithm to feature selection under full validation conditions and to outlier detection
74. Genetic algorithms in feature selection
75. Genetic algorithms applied to feature selection in PLS regression: How and when to use them
76. Random correlation in variable selection for multivariate calibration with a genetic algorithm
77. Some theory and examples of genetic function approximation with comparison to evolutionary techniques
78. Hybrid calibration models: An alternative to calibration transfer
79. Effect of wavelength drift on single- and multi-instrument calibration using genetic regression
80. Multi-instrument calibration with genetic regression in UV-visible spectroscopy
81. Robust regression and outlier detection for non-linear models using genetic algorithm
82. Genetic partial least squares in QSAR
83. Prediction of the progesterone receptor binding of steroids using a combination of genetic algorithms and neural networks
84. Combining nonlinear PLS with the numeric genetic algorithm for QSAR
85. Application of a genetic algorithm on the structure-activity correlation study of a group of non-nucleoside HIV-1 inhibitors
86. Curve fitting using natural computation
87. A hybrid genetic algorithm for the estimation of kinetic parameters
88. Application of genetic algorithms for characterization of thin layer materials by glancing incidence X-ray refractometry
89. A two-step approach toward model-free X-ray fluorescence analysis of layered materials
90. A comparison of neural networks, non-linear biased regression and a genetic algorithm for dynamic model identification
91. Genetic algorithm as a tool for selection of D-optimal design
92. Multicriteria target vector optimization of analytical procedures using a genetic algorithm. Part I. Theory, numerical simulation and application to atomic emission spectroscopy
93. Multicriteria target vector optimization of analytical procedures using a genetic algorithm. Part II. Polyoptimization of the photometric calibration graph of dry glucose sensors for quantitative clinical analysis
94. Extraction of representative subsets by potential function method and genetic algorithms
95. Representative subset selection using genetic algorithms
96. On k-medoid clustering of large data sets with the aid of a genetic algorithm: Background, feasibility and comparison
97. Clustering data using a modified integer genetic algorithm (IGA)
98. Learning classification rules from an ion chromatography database using a genetic based classifier system
99. Comparative study of class data analysis with PCA-LDA, SIMCA, PLS, ANNs, and KNN
100. Genetic algorithms for the optimization of piecewise linear discriminants
101. Nonlinear mapping using real-valued genetic algorithm
102. Evaluation of natural computation techniques in the modelling and optimization of a sequential injection flow system for colorimetric iron(III) determination
103. Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm
104. Determination of stability constants using genetic algorithms
105. Evolutionary determination of physico-chemical parameters and concentrations of analytes from titration data