X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (2961) 2961
Book Chapter (86) 86
Book Review (86) 86
Conference Proceeding (78) 78
Publication (50) 50
Dissertation (22) 22
Paper (14) 14
Book / eBook (10) 10
Government Document (5) 5
Magazine Article (2) 2
Journal / eJournal (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
qspr (2075) 2075
index medicus (845) 845
chemistry, multidisciplinary (771) 771
qsar (728) 728
prediction (637) 637
quantitative structure-activity relationship (606) 606
analysis (601) 601
chemistry (407) 407
chemistry, physical (399) 399
computer science, interdisciplinary applications (394) 394
models (390) 390
descriptors (343) 343
chemistry, medicinal (333) 333
mathematical models (309) 309
environmental sciences (284) 284
algorithms (283) 283
molecular structure (272) 272
validation (270) 270
chemistry, analytical (262) 262
solubility (257) 257
neural networks (250) 250
organic-compounds (248) 248
qspr models (241) 241
engineering, chemical (240) 240
models, chemical (238) 238
pharmacology & pharmacy (224) 224
molecular descriptors (222) 222
quantitative structure-property relationship (217) 217
regression (214) 214
biochemistry & molecular biology (208) 208
toxicity (190) 190
structure-property relationship (179) 179
thermodynamics (178) 178
qsar models (174) 174
derivatives (164) 164
regression analysis (164) 164
physical chemistry (162) 162
mathematics, interdisciplinary applications (161) 161
mathematical & computational biology (157) 157
humans (156) 156
toxicology (152) 152
model (137) 137
design (136) 136
models, molecular (136) 136
aqueous solubility (135) 135
drug design (133) 133
physicochemical properties (131) 131
computer simulation (129) 129
molecular-structure (127) 127
struktur-eigenschaft-beziehung (124) 124
temperature (124) 124
physical-properties (118) 118
qsar/qspr (117) 117
computer science, artificial intelligence (112) 112
instruments & instrumentation (112) 112
support vector machine (112) 112
automation & control systems (109) 109
organic chemistry (109) 109
classification (108) 108
optimization (108) 108
crystallography (107) 107
parameters (107) 107
animals (106) 106
polymers (106) 106
variable selection (106) 106
linear models (104) 104
physics, atomic, molecular & chemical (104) 104
ionic liquids (103) 103
statistics & probability (103) 103
genetic algorithm (102) 102
structure-property relationships (102) 102
biochemical research methods (101) 101
methods (101) 101
computer applications in chemistry (100) 100
hydrocarbons (99) 99
indexes (95) 95
pls (95) 95
water (95) 95
drug discovery (94) 94
software (94) 94
structure-property-relationship (94) 94
chemicals (93) 93
solvents (92) 92
alkanes (91) 91
selection (90) 90
biophysics (89) 89
multiple linear regression (89) 89
partition-coefficients (88) 88
applicability domain (87) 87
chemistry, organic (87) 87
molecules (86) 86
algorithm (85) 85
neural-networks (85) 85
quantitative structure (85) 85
pharmaceutical preparations - chemistry (84) 84
inhibitors (83) 83
theoretical and computational chemistry (82) 82
genetic algorithms (80) 80
artificial neural network (79) 79
monte carlo method (79) 79
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (3004) 3004
Chinese (69) 69
Japanese (13) 13
Portuguese (12) 12
Spanish (8) 8
French (7) 7
Croatian (6) 6
German (5) 5
Russian (2) 2
Czech (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Chemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, 05/2011, Volume 107, Issue 1, pp. 194 - 205
Quantitative structure-property relationship (QSPR) models are widely used for prediction of properties, activities and/or toxicities of new chemicals.... 
Validation | QSPR | QSAR | QSTR
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2019, Volume 40, Issue 13, pp. 1374 - 1386
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2013, Volume 34, Issue 9, pp. 766 - 779
A general algorithm implementing a useful variant of quantum quantitative structure–property relationships (QQSPR) theory is described. Based on quantum... 
density functions | QSPR | molecular space QSPR | molecular quantum similarity | QSAR | nested do loops | causality in QQSPR | quantum object sets | origin shifted DF | quantum QSPR | dimensionality paradox in QSPR | Specific gravity | Algorithms | Geometry | FORTRAN | Molecular chemistry | Mathematical functions | Quantum physics
Journal Article
Journal of Molecular Liquids, ISSN 0167-7322, 11/2016, Volume 223, pp. 603 - 610
Fullerene (C ) is playing an important role in nanomaterial. The solubility of C in various organic solvents (log ) is one of the most considerable properties,... 
Fullerene | QSPR | Norm-indexes | Solubility
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 04/2013, Volume 34, Issue 9, pp. 766 - 779
Journal Article
Fluid Phase Equilibria, ISSN 0378-3812, 11/2019, Volume 500, p. 112260
The heat capacity of ILs is essential in the chemical engineering and design applications. In this study, the dataset consisting of 5964 heat capacity data... 
Heat capacity | Ionic liquids | QSPR | Norm indexes
Journal Article
Journal of Hazardous Materials, ISSN 0304-3894, 01/2020, Volume 382, pp. 121035 - 121035
We have reported here a quantitative structure-property relationship (QSPR) model for prediction of air half-life of organic chemicals using a dataset of 302... 
Chemometric modeling | Validation | Data gap filling | QSPR | POPs | Index Medicus
Journal Article
Chemometrics and Intelligent Laboratory Systems, ISSN 0169-7439, 12/2016, Volume 159, pp. 108 - 126
Quantitative structure–activity relationship (QSAR) modeling is a widely used computational technique applied in various fields including rational drug design,... 
Validation set | Double cross-validation | QSPR | QSAR | Prediction errors
Journal Article
Thermochimica Acta, ISSN 0040-6031, 02/2019, Volume 672, pp. 162 - 172
Journal Article
Science of the Total Environment, ISSN 0048-9697, 01/2018, Volume 610-611, pp. 937 - 943
The insecticidal activity of a series of 62 plant derived molecules against the chikungunya, dengue and zika vector, the (Diptera:Culicidae) mosquito, is... 
Chikungunya | MLR analysis | Aedes aegypti | Insecticidal activity | QSAR theory | Zika | MOSQUITO REPELLENTS | QSPR | DIPTERA | SEARCH | ALGORITHM | PREDICTION | ENVIRONMENTAL SCIENCES | QSAR | LARVAE | QSPR/QSAR | DERIVATIVES | Mosquitoes | Analysis | Index Medicus
Journal Article
Ecotoxicology and Environmental Safety, ISSN 0147-6513, 11/2016, Volume 133, pp. 390 - 394
Journal Article
Fullerenes Nanotubes and Carbon Nanostructures, ISSN 1536-383X, 01/2008, Volume 16, Issue 1, pp. 40 - 57
In this presented work, a quantitative structure-property relationship study (QSPR) was done for prediction of solubility of C60 fullerene in various solvents.... 
FFNN | GA-MLR | QSPR
Journal Article