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## Molecular Design of Crosslinked Copolymers (2008)

Citations: | 1 - 0 self |

### Citations

4389 | Core Team: R: A language and environment for statistical computing. - Development - 2006 |

1472 |
Applied regression analysis,
- DRAPER, SMITH
- 1998
(Show Context)
Citation Context ...ful in the development of new QSPRs. For the most part, these methods are quite well known and widely used. The simplest method used to relate descriptors to properties is multiple linear regression (=-=Draper and Smith, 1966-=-). The descriptors make up a set of predictor variables, and the property is the response variable. The regression equation will be a linear combination of the predictor variables. It is also possible... |

451 |
Nonlinear Regression Analysis and its Applications
- Bates, Watts
- 1988
(Show Context)
Citation Context .... The next component is orthogonal to the first and accounts for the second most variation and so on. Regression can then be performed using some number of the first components. Nonlinear regression (=-=Bates and Watts, 1988-=-) is sometimes useful in the development of QSPRs. Nonlinear regression is also performed by minimizing the sum of the squared residuals, but the parameters being determined are not linearly related, ... |

336 | An algorithm for subgraph isomorphism. - Ullmann - 1976 |

328 |
Algorithmic Graph Theory
- Gibbons
- 1985
(Show Context)
Citation Context ...cture. It is often important in descriptor calculation to know if an atom is a member of a ring. The fundamental cycles of a graph can be found by looking at a spanning tree and co-tree of the graph (=-=Gibbons, 1985-=-). A spanning tree of a graph is a connected subgraph that contains every vertex, but no cycles. The co-tree consists of edges 32 not in the spanning tree. Fundamental cycles are a set of cycles in a ... |

260 | Handbook of Molecular Descriptors, - Todeschini, Consonni - 2000 |

240 |
Structural determination of paraffin boiling point
- Wiener
- 1947
(Show Context)
Citation Context ...o evaluate hundreds or thousands of molecules. This project focuses on topological descriptors. One of the first molecular descriptors developed that is based on molecular graphs is the Wiener Index (=-=Wiener, 1947-=-a,b). Wiener studied isomers of alkanes, so the effects of number and type of atoms could be removed, and only the arrangement of the atoms needed to be considered. Two structural parameters were used... |

190 |
Introduction to Graph Theory, 2nd edition
- West
- 2001
(Show Context)
Citation Context ...rmula. Many structural descriptors can be obtained from structural graphs of molecules. Graphs consist of a set of vertices and a set of edges. Edges are defined by two endpoints from the vertex set (=-=West, 2001-=-). The structure of a molecule can be represented by a graph in which the atoms are vertices and the edges are bonds. The graphs used for calculating descriptors of organic chemicals usually have the ... |

143 | On characterization of molecular branching - Randić - 1975 |

142 | Tabu search: A tutorial
- Glover
- 1990
(Show Context)
Citation Context ...wer bound (as is common in molecular design when specific properties are to be matched), an additional criteria can be employed to stop when the objective function value is close enough to the bound (=-=Glover, 1990-=-a). The procedure described so far uses short-term memory. In addition to shortterm memory, additional levels of longer term memory can be added to accomplish intensification and diversification (Glov... |

87 | An Introduction to the Bootstrap, volume 57 - Efron, Tibshirani - 1994 |

56 | The pls Package: Principal Component and Partial Least Squares Regression in R
- Mevik, Wehrens
- 2007
(Show Context)
Citation Context ...ional forms can be fit using linear regression by adding transformed variables. The response variable can also be transformed. Partial least squares (PLS) is commonly used in computational chemistry (=-=Mevik and Wehrens, 2007-=-). PLS is useful when large numbers of predictor variables are available. The basic idea of PLS is similar to principal component analysis (PCA). The variation in the predictor and response variables ... |

47 |
Group-Contribution Estimation of Activity Coefficients in Nonideal Liquid Mixtures
- Fredenslund, Jones, et al.
(Show Context)
Citation Context ...tribution methods are commonly used for property prediction. A few notable methods are described here. A common group contribution method is UNIFAC (UNIQUAC Functional-group 7 Activity Coefficients) (=-=Fredenslund et al., 1975-=-). UNIFAC breaks chemicals up into a number of small functional groups. Each group has a volume and area parameter associated with it. In addition, group interaction parameters were used to quantify b... |

38 | Estimation of pure-component properties from group-contributions - Reid - 1987 |

34 |
Molecular Size Distribution in Three Dimensional Polymers
- Flory
- 1941
(Show Context)
Citation Context ... molecule size increases. Some properties are dependent on the size of a molecule, so χ may be useful. Crosslinked polymers are generally considered infinite in that they are a single large molecule (=-=Flory, 1941-=-), so the size independent connectivity indices may 35 be appropriate. Therefore a set of size independent connectivities (ξ) are calculated using Equation 4.5, where N is the number of non-hydrogen a... |

23 |
Correlation of heat of isomerization and difference in heat of vaporization of isomers among paraffin hydrocaibons
- Wiener
- 1947
(Show Context)
Citation Context ...o evaluate hundreds or thousands of molecules. This project focuses on topological descriptors. One of the first molecular descriptors developed that is based on molecular graphs is the Wiener Index (=-=Wiener, 1947-=-a,b). Wiener studied isomers of alkanes, so the effects of number and type of atoms could be removed, and only the arrangement of the atoms needed to be considered. Two structural parameters were used... |

22 | Survival and reasons for failure of amalgam versus composite posterior restorations placed in a randomized clinical trial - Bernardo, Luis, et al. - 2007 |

13 | Artificial intelligence, heuristic frameworks and tabu search.
- Glover
- 1990
(Show Context)
Citation Context ...o find new polymers meeting specific target properties. A deterministic algorithm was used to find a provably optimal solution. In this project, Tabu search is used to solve the optimization problem (=-=Glover, 1990-=-b). Although Tabu search is a well established optimization method in other areas, Lin et al. (2005) first applied it to computational molecular design. That work considered the design of transition m... |

13 | Computer-aided molecular design using genetic algorithms - Venkatasubramanian, Chan, et al. - 1994 |

11 | Design of alternative refrigerants via global optimization - Sahinidis, Tawarmalani, et al. |

10 | Indexes of Molecular Shape From Chemical Graphs - Kier |

9 | A Group Contribution Approach to Computer-Aided Molecular Design - Gani, Nielsen, et al. - 1991 |

8 |
The influence of resin chemistry on a dental composite's biodegradation
- Finer, JP
(Show Context)
Citation Context ...yloyloxy-propyloxy)-phenyl] (bisGMA), are used in dental composites and adhesives. Methacrylate polymers are susceptible to degradation of ester bonds, especially in the presence of esterase enzymes (=-=Finer and Santerre, 2004-=-). Design of a completely new type of material is not desirable due to the vast amount of previous research on use and clinical application of methacrylates. Instead, this project focuses on making im... |

7 | Optimization in Polymer Design Using Connectivity Indices - Camarda - 1999 |

7 |
Distinguishing atom differences in a molecular grapth shape index,” Quantitative Structure-Activity Relations
- Kier
- 1986
(Show Context)
Citation Context ...slinking was considered; however, the work of Bicerano (2002) shows that connectivity indices are useful in predicting polymer properties. Another important topological descriptor is the shape index (=-=Kier, 1986-=-, 1987). The shape index (2κα) attempts to quantify the shape of a molecule by comparing the number of two-bond fragments to the maximum number of two-bond fragments in a star shaped molecule having t... |

7 |
Predicting chemistry from topology
- Rouvray
- 1986
(Show Context)
Citation Context ...ess of a molecule, and was shown to be useful in predicting the boiling points of paraffins (Wiener, 1947b). Other studies have have found the Wiener Index to be related to numerous other properties (=-=Rouvray, 1986-=-). Connectivity indices have been widely used to predict molecular properties (Kier and Hall, 1986; Bicerano, 2002). The definition and methods for calculating connectivity indices are described in Se... |

7 |
Qt Cross-Platform Application Framework. Available from: Access in: 03/2009
- TrollTech
(Show Context)
Citation Context ... Appendix A. PD stores structure and property information in a database. The public domain SQLite database was used (SQLite, 2008). The QT graphical toolkit was used for the graphical user interface (=-=Trolltech, 2008-=-). 54 7.1 Structure Input The chemical structures of monomers and polymers are stored in a database. This section describes how chemical structures may be entered and edited. 7.1.1 Monomer Structure S... |

5 | A New Decomposition-Based Computer-Aided Molecular/Mixture Design Methodology - Karunanithi, Achenie, et al. - 2005 |

5 | Relationship of solvent to the photopolymerization process, properties, and structure in model dentin adhesives - Ye, Spencer, et al. |

4 | Optimal computer-aided molecular design: A polymer design case study. Industrial and engineering chemistry research - Maranas - 1996 |

4 |
The prediction sum of squares as a general measure for regression diagnostics
- Quan
- 1988
(Show Context)
Citation Context ...te for each data point when it is not used in the model data. Using cross-validation, a statistical value known as Q2 can be calculated, which is similar to the multiple correlation coefficient (R2) (=-=Quan, 1988-=-). Q2 provides some estimate of how well a model works at predicting for new data points not used to make the model. Ideally Q2 would be close to R2. A low Q2 could indicate that the model has too man... |

3 |
Prediction of Polymer Properties 3rd edition
- Bicerano
- 2002
(Show Context)
Citation Context ...ch the atoms are vertices and the edges are bonds. The graphs used for calculating descriptors of organic chemicals usually have the hydrogen atoms removed, and are called hydrogen suppressed graphs (=-=Bicerano, 2002-=-). The types of descriptors that can be determined from graphs are called topological descriptors. The topology of a molecule describes how the atoms of the molecule are 5 connected (Bicerano, 2002). ... |

3 | Correlation between Glass Transition Temperature and Chain Structure of Randomly Crosslinked High Polymers - Bicerano, Sammler, et al. - 1996 |

3 |
Computer-aided molecular design using Tabu search
- Lin, Chavali, et al.
- 2005
(Show Context)
Citation Context ...rch is a heuristic approach to solving a variety of optimization problems, which relies on a memory of recently visited solutions. It has been applied in a number of areas including molecular design (=-=Lin et al., 2005-=-). Tabu search cannot be guaranteed to find a global optimal solution, but it has been successful in finding good solutions to large combinatorial optimization problems (Glover, 1990a). The limited ac... |

2 | Group contribution based process flowsheet synthesis design and medelling,” Fluid Phase Equilibria - d’Anterroches, Gani - 2005 |

2 |
Preparation and properties of novel dentin adhesives with esterase resistance
- JG, Ye, et al.
- 2008
(Show Context)
Citation Context ...late (TMPEDMA); and 1,1,1-tri-[4(methacryloxyethylaminocarbonyloxy)-phenyl]ethane (MPE). Figures 8.1 through 8.8 show the structures of these monomers. TMPEDMA and MPE are newly synthesized monomers (=-=Park et al., 2007-=-). Resin samples were cured without water and with 11 wt% water, so 14 total samples were used. Table 8.1 provides the resin composition for each sample. OH O O Figure 8.1: HEMA OO OH OH OO O O Figure... |

2 | Parametric sensitivity and search-space characterization studies of genetic algorithms for computer-aided polymer design - Sundaram, Venkatasubramanian - 1998 |

1 | Rational design and synthesis of new polymeric materials - Allcock - 1992 |

1 | Tabu Search techniques - Werra, Hertz - 1989 |

1 | Computer-aided framework for pure component properties and phase equilibria prediction for organic systems,” Fluid Phase Equilibria - González, Abildskov, et al. - 2007 |

1 |
The leaps Package, URL cran.r-project.org/doc/packages/leaps.pdf
- Lumley
- 2004
(Show Context)
Citation Context ...ors, there are a much more reasonable ( 50 1 ) + ( 50 2 ) + ( 50 3 ) + ( 50 4 ) + ( 50 5 ) = 2, 369, 935 combinations. For this project, a software package called LEAPS is used to select descriptors (=-=Lumley, 2004-=-), which works with the R statistical software (R Development Core Team, 2007). LEAPS uses a branch and bound method to implicitly examine every combination of descriptors up to a certain number. LEAP... |