Boiling point and critical temperature of a heterogeneous data set: QSAR with atom type electrotopological state indices using artificial neural networks

被引:98
作者
Hall, LH
Story, CT
机构
[1] Department of Chemistry, Eastern Nazarene College, Quincy
[2] Department of Chemistry, Kansas State University, Manhattan
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1996年 / 36卷 / 05期
关键词
D O I
10.1021/ci960375x
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Two sets of heterogeneous organic compounds were analyzed with artificial neural networks using atom type electrotopological state indices. The first set contains the boiling point for 298 compounds; 30 were placed in a testing set. The neural network model used atom type E-state indices for the 19 atom types present in the data set; the actual network used for prediction had a 19:5:1 architecture. This model produced a mean absolute error (MAE) of 3.93 K for the overall set, 3.86 for the training set, and 4.57 for the test set. The average relative percent error far 10 runs is 0.94% for the whole data set and 1.12% for the test set. The second set contains critical temperatures for 165 compounds; 18 were placed in the testing set. The neural network possessed a 19:4:1 architecture and produced an MAE of 4.52 K for the whole set, 4.39 K for the training set, and 5.59 K for the test set, The average relative percent error for 5 runs is 0.77% for the whole data set and 0.95% for the test set.
引用
收藏
页码:1004 / 1014
页数:11
相关论文
共 16 条
[1]   PREDICTION OF BOILING POINTS AND CRITICAL-TEMPERATURES OF INDUSTRIALLY IMPORTANT ORGANIC-COMPOUNDS FROM MOLECULAR-STRUCTURE [J].
EGOLF, LM ;
WESSEL, MD ;
JURS, PC .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1994, 34 (04) :947-956
[2]  
Feuilleaubois E, 1993, SAR QSAR Environ Res, V1, P97, DOI 10.1080/10629369308028822
[3]   NEURAL-NETWORK GRAPH-THEORY APPROACH TO THE PREDICTION OF THE PHYSICAL-PROPERTIES OF ORGANIC-COMPOUNDS [J].
GAKH, AA ;
GAKH, EG ;
SUMPTER, BG ;
NOID, DW .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1994, 34 (04) :832-839
[4]  
Hall L. H., 1992, ADV DRUG DESIGN, V22
[5]   MOLECULAR SIMILARITY BASED ON NOVEL ATOM-TYPE ELECTROTOPOLOGICAL STATE INDEXES [J].
HALL, LH ;
KIER, LB ;
BROWN, BB .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1995, 35 (06) :1074-1080
[6]   THE ELECTROTOPOLOGICAL STATE - STRUCTURE INFORMATION AT THE ATOMIC LEVEL FOR MOLECULAR GRAPHS [J].
HALL, LH ;
MOHNEY, B ;
KIER, LB .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1991, 31 (01) :76-82
[7]   ELECTROTOPOLOGICAL STATE INDEXES FOR ATOM TYPES - A NOVEL COMBINATION OF ELECTRONIC, TOPOLOGICAL, AND VALENCE STATE INFORMATION [J].
HALL, LH ;
KIER, LB .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1995, 35 (06) :1039-1045
[8]   THE ELECTROTOPOLOGICAL STATE - AN ATOM INDEX FOR QSAR [J].
HALL, LH ;
MOHNEY, B ;
KIER, LB .
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1991, 10 (01) :43-51
[9]   COMPARISON OF ELECTROTOPOLOGICAL STATE INDEXES WITH MOLECULAR-ORBITAL PARAMETERS - INHIBITION OF MAO BY HYDRAZIDES [J].
HALL, LH ;
MOHNEY, BK ;
KIER, LB .
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS, 1993, 12 (01) :44-48
[10]  
HALL LH, 1991, J MATH CHEM, V7, P229