Index
A
B
C
D
E
F
G
H
I
J
K
L
M
N
O
P
Q
R
S
T
U
V
W
X
Y
Z
Index
A
- Active Conformation control panel
- accessing, 186
- active conformer
- displaying, 187
- overriding default value, 187
- selecting, 186-187
- activities
- observed vs. predicted, 13
- activity
- biological, 12, 15
- observed vs. predicted, 20
- predicted, 255
- predicting, 13, 24
- Activity column, 15
- activity data
- entering, 15
- activity flow in QSAR+, 11
- activity plot, 255
- Add All icon, 98
- Add Default icon, 99
- ADF, 8
- ADF menu card, 8
- adjacency matrix, 78
- algorithms
- genetic, 234
- genetic function approximation (GFA), 234
- MARS, 234
- Align Models control panel, 192
- Align Molecules menu card, 6
- Align Preferences control panel, 192
- aligning models, 191
- alignment information
- deleting, 193
- Alignment module, 3
- AlogP98 descriptor, 86, 142
- A-Matrix, 75, 78
- Analog Builder, 111
- analysis
- genetic, 233
- Analysis menu card, 8
- analysis of variance table, 217-218
- ANOVA table, see analysis of variance table
- Apol descriptor, 51
- descriptors
- Apol, 51
- area descriptor, 83
- ASCII format, export, 109
- atom matching, 190
- atoms
- core, 191
- automated processing in QSAR+, 112, 113
B
- beta coefficient table, 218-219
- biological activity, 15, 207
- training set molecules, 12
- biological processes, underlying, 11, 275
- Boltzmann Jump, 184
- bootstrap r2, 21
- BS r2 (Bootstrap r2), 219
- Build QSAR menu card
- Build Molecules, 276
- Builder, Analog, 111
- building a QSAR equation, 275-??
C
(Molecular Connectivity Index), 60, 61- candidate compounds, 275
- card decks, 4
- Builders 1, 7
- Combi-Chem, 7
- Conformations, 7
- Databases, 8
- Drug Discovery, 6
- Hypothesis Models, 8
- OFF Methods, 8
- OFF Setup, 8
- QSAR, 6, 13
- Quantum I and II, 8
- Tables & Graphs, 9
- CASTEP, 8
- CASTEP Interface menu card, 8
- Catalyst ConFirm interface, 3
- Catalyst environment, 4
- Catalyst HipHop interface, 3
- Catalyst menu card, 8
- CatShape menu card, 8
- cell management, 103
- Cerius2
- starting, 4
- Cerius2 Conformer Search module, 183
- Cerius2 modeling environment, 2
- Cerius2 session, 107, 257
- Cerius2 Visualizer, 2
- charge calculation preferences, 114
- Charge descriptor, 51
- Charges control panel, 114
- Charges menu card, 8
- charges, calculation of, 15, 112
- charging molecules, 114
- chemical structure
- data for, 14
- importing, 112
- chiral centers, 85, 136
- Clear icon, 98
- Clear XY icon, 100, 200
- ClogP, 138
- cluster analysis, 12, 33
- hierarchical, 35
- Jarvis-Patrick, 34
- relocation, 35
- CMR, 138
- column, 96
- Combi-Chem card decks, 7
- complementary information content, 77
- compounds, candidate, 275
- confidence level, 225
- Configure GFA control panel, 209, 241, 248
- Confirm Interface menu card, 8
- conformation, 127, 182
- conformation generation preferences, 116
- selecting a generation method, 183
- setting, 183-184
- conformation search method
- applying automatically, 184
- selecting, 184
- conformational descriptors, 50
- conformations
- generating, 12
- Conformations card deck, 7
- Conformer Analysis menu card, 7, 8
- Conformer Search menu card, 7, 8
- conformers
- applying an energy cutoff, 184
- current, 127, 128, 130
- displaying an active, 187
- displaying information about, 127
- generating, 179, 185
- generation preferences, 116
- lowest energy, 185
- minimizing, 184
- selecting, 194-195
- selecting an active, 186
- specifying number, 185
- table of, 128
- Conformers table, 128, 190, 194
- regenerating, 195
- sample, 129
- uses of, 128
- connected graph, 78
- contingent descriptors, 131
- control panels
- Active Conformation, 186
- Charges, 114
- Configure GFA, 209, 241, 248
- Equation Viewer, 237
- Export a Table, 109
- Generate Analogs, 111
- Load Model, 112
- QEq Preferences, 114
- QSAR Conformation Generation, 117, 183
- QSAR Preferences, 187, 189
- Save Descriptor Database, 156
- Save Session, 106
- Select Conformers, 194
- Shape Reference, 188, 189, 190
- Sketcher, 111
- Study Table, 94
- Copy icon, 98
- core atoms, 191
- core model, 191
- core substructure search, 190
- Corr icon, 229
- correlation coefficient, 44
- correlation matrix, 44
- displaying, 228
- Correlation Matrix icon, 103
- correlation of two vectors, 44
- COSV descriptor, 79
- count, 230
- crossover, 234
- cross-validated r2, 21
- cross-validation, 41
- CSS, 191
- CSS search, 190
- current conformer, 127, 128, 130
- current equation population, 239
- Cut icon, 98
- cutoff, energy, 117
- CV r2 (Cross-validated r2), 219
- cycle, 78
D
- Database Query, 3
- Databases card deck, 8
- Daylight Descriptors control panel, 138
- Daylight fingerprint, 99
- Daylight fingerprints, 144
- default descriptors
- QSAR, 17, 18
- Default Descriptors Set
- adding to Study Table, 137
- default processing of molecules, 17
- default settings
- ANOVA table, 216
- beta coefficient table, 216
- conformers for 3D QSARs, 194
- descriptors, 17, 133
- GFA, 236
- QSAR validation, 224
- QSAR+, 112
- shape reference compound, 188
- stepwise multiple linear regression, 215
- using, 112
- variables, 197, 200, 202
- defaults descriptor set, QSAR, 135
- defaults set, 95
- definitions, 78
- degrees of freedom, 43
- Delete icon, 98
- deleting equations, 254
- dendrogram, 36, 37
- density descriptor, 84
- Dep SD, 218
- dependent variable
- setting, 18
- dependent variables, 197
- descriptive statistics table, displaying, 229
- descriptor, 17
- selecting/unselecting, 137
- descriptor database
- editing, 148
- opening, 149
- saving, 155
- descriptor database table, 148
- columns, 150
- Command column, 151
- Decimal Places column, 151
- Default column, 151
- Description column, 151
- Family column, 150
- Format column, 151
- name column, 150
- Panel column, 151
- Token column, 151
- Units column, 151
- Value column, 150
- 3D column, 151
- descriptor preferences, 138
- descriptor relationships, 228
- descriptors, 11, 17, 133, 275
- adding to Study Table, 143
- AlogP, 86
- AlogP98, 86
- Apol, 51
- Area, 80, 83
- calculating, 12, 17
- calculation of, 17
- Charge, 51
- classes of, 133
- conformational, 50
- conformationally dependent, 127
- contingent, 131
- COSV, 79
- creating, 152
- default, 17, 133
- Density, 80
- density, 84
- Dipole, 51
- dipole, 51
- DIPOL_MOPAC, 56
- electronic, 50, 181
- Energy, 50
- EPenalty, 50
- equation, 148
- equation coefficient, 148
- F, 49
- families, 150
- Fcharge, 51
- Fh2o, 87
- Fo, 79
- Foct, 87
- generating non-shape, 181, 194
- generating shape, 180, 194
- graph-theoretic, 56
- HA, 49
- HB, 49
- Hf, 89
- Hf_MOPAC, 56
- HOMO, 51
- HOMO_MOPAC, 56
- identifying defaults, 151
- information content, 56
- InterEleEnergy, 55
- InterEnergy, 55
- InterVDWEnergy, 55
- IntraEnergy, 54
- Jurs, 80, 82
- LowEne, 50
- LUMO, 51
- LUMO_MOPAC, 56
- MinIntraEnergy, 55
- modifying, 154
- MolRef, 86
- MOPAC, 56
- MR, 49
- names, 150
- NCOSV, 79
- overriding default, 17
- pi, 49
- principal moment of inertia, 84
- QSAR defaults set, 135
- quantum mechanical, 55
- R, 49
- radius of gyration, 84
- RadOfGyration, 80
- recalculating conformer-dependent, 195
- receptor, 54
- Rotbonds, 85
- S, 51
- selecting, 137
- selecting non-shape 3D, 194
- Shadow indices, 80
- shadow indices, 80
- shape, 79
- ShapeRMS, 79, 80
- Sm, 48
- Sp, 48
- spatial, 80-??, 181
- SRVol, 79, 80
- statistical measures, 228
- Sterimol-B1-B4, 50
- Sterimol-B5, 50
- Sterimol-L, 49
- StrainEnergy, 55
- surface area, 82
- terms, 78
- thermodynamic, 85, 86, 181
- topological, 56, 57
- viewing, 12
- Vm, 80, 85
- Descriptors control panel, 137
- Descriptors Database, 137
- Descriptors pulldown
- Study Table, 99
- DF (degrees of freedom), 217
- DIF format, export, 109
- DIFFV descriptor
- descriptors
- DIFFV, 79
- Dipole descriptor, 51
- dipole descriptor, 51
- DIPOL_MOPAC descriptor, 56
- distance matrix, 78
- Diversity module, 3
- D-matrix, 76, 78
- Drug Discovery card deck, 6
- card decks
- Drug Discovery, 5
- Dynamics Simulation menu card, 8
E
- edge adjacency matrices, 76, 78
- Edit pulldown
- Study Table, 97
- edit window, 95
- Study Table, 95
- ED-matrix, 76, 78
- electronic descriptors, 50
- E-matrix, 76, 78
- Empty Cells icon, 103
- energy cutoff, 117
- Energy descriptor, 50
- energy minimization preferences, 115
- EPenalty descriptor, 50
- equation set, 253, 256
- Equation Viewer, 21, 219-221, 237, 251
- automatic display of, 252
- default display of, 252
- deleting equations, 254
- displaying, 252
- plotting equations with, 255
- renaming equation sets, 256
- selecting equations with, 253
- use in GFA, 240
- uses of, 251
- working with, 251-??
- Equation Viewer menu card
- View Equations, 252
- equations
- evaluating QSARs, 42
- evolving a population of, 237
- initial population, 234
- mutation, 243
- randomizing, 240
- term types, 241
- ESOCS, 8
- ESOCS menu card, 8
- Euler formula, 73
- evolution, continuing, 239
- evolving an equation population, 237
- evolving models, 40
- experiment, 112
- Export a Table control panel, 109
- export formats, Study Table, 109
- exporting a Study Table, 109
- external validation, 46
F
- F descriptor, 49
- F statistic, 43
- F Value, 215
- FastStructure menu card, 8
- Fcharge descriptor, 51
- Fh2o descriptor, 87
- Field Analysis (MFA) menu card, 6
- File pulldown
- Study Table, 96
- Find Outliers icon, 103
- fitness
- best score, 234
- function, 234
- float format, 155
- Fo descriptor, 79
- Foct descriptor, 87
- Force Field Editor menu card, 8
- formats, Study Table export, 109
- formula capabilities, 94
- fragment constants descriptors
- descriptors
- fragment constants, 48
- F-test, 217
- function, fitness, 234
G
- Gaussian, 8
- Gaussian menu card, 8
- Generate Analogs control panel, 111
- generating a QSAR equation, 11
- generating conformers, 114
- generation, 40
- genetic algorithms, 234
- genetic analysis, 233
- genetic partial least sqaures, 235
- preferences for, 244
- see also genetic function approximation
- Genetic Analysis (GFA) menu card, 6
- genetic Function Approximation, 40
- genetic function approximation, 208-209, ??-210
- advantages of, 234
- continuing the evolution, 239
- default processing in, 236
- Equation Viewer in, 237
- five steps in, 236
- mutation probabilities in, 243
- overview of, 234
- performing an analysis, 236
- population size, 245
- preferences for, 244
- randomizing the current population, 240
- selecting, 209, 247
- smoothing parameter, 245
- specifying parameters, 209
- starting an analysis, 235
- term types available, 241
- use of the Equation Viewer in, 237
- Genetic Function Approximation module, 2
- genetic function approximation See also GFA., 40
- genetic partial least squares, 41, 209, 235, 239
- selecting, 209
- specifying preferences, 235
- genetic partial least squares See also G/PLS., 41
- genetic partial least squares, specifying parameters, 209
- Genetic, see genetic function approximation
- geometric descriptors
- calculating, 80
- GFA method
- applying, 20
- GFA, see genetic function approximation
- GFA, specifying parameters, 209
- Ghose, A. K., 86, 272
- Graphs menu card, 9
- Grid Scan, 184
- G/PLS, see genetic partial least squares, 235
H
- HA descriptor, 49
- HB descriptor, 49
- HCA, 35
- Hf descriptor, 89
- Hf_MOPAC descriptor, 56
- hierarchical cluster analysis, 35
- Hiphop Interface menu card, 8
- histograms
- of variables, generating, 19
- Histograms icon, 102
- HOMO descriptor, 51
- descriptors
- HOMO, 52
- HOMO_MOPAC descriptor, 56
- Hosoya Index, 58
- Hosoya index
- benzene, 59
- hydrogen-bond acceptors, definition of, 142
- hydrogen-bond donors, definition of, 142
- hydrogens, addition of, 15, 112
- Hypothesis Models card deck, 8
I
- IAC Index, 75
- icons
- Add All, 98
- Add Default, 99
- Clear XY, 100, 200
- Corr, 229
- Correlation Matrix, 103
- edit commands, 98
- Empty Cells, 103
- Find Outliers, 103
- Histograms, 102
- Props, 154
- Rune plots, 102
- Set X, 100
- Set Y, 100
- Stats, 230
- Summary Statistics, 103
- Validate, 225
- Validate QSAR, 103
- X Set, 198
- Y Set, 198
- 2D Plot, 102
- 3D Plot, 102
- identifying variables, 201
- importing chemical structures, 112
- independent variable
- setting, 19
- independent variables, 197, 218
- Index, 221
- indicators, variable, 96, 199
- information content index, 77
- initial population, equation, 234
- Insert icon, 98, 152
- integer format, 155
- Intercept (b0), 218
- internal validation, 45
- Isis keys, 144
J
- Jarvis-Patrick clustering, 34
K
- Kier and Hall Molecular Connectivity Index, 60
- Kier & Hall Subgraph Count Index, 68
- Kier & Hall Valence-Modified Connectivity Index, 67
- Kier's Alpha-Modified Shape Indices, 71
- Kier's Shape Indices, 70
- knot, spline, 242
- kurtosis, 230
L
- lack of fit, 221, 234, 237
- LFE, 86
- ligand-receptor binding, 179
- linear free energy relationship, ??-272
- linear polynomial terms, 241
- linear spline terms, 241
- Linear, see multiple linear regression
- Load Model control panel, 112
- loading spread, 40
- LOF, see lack of fit
- LowEne descriptor, 50
- LSE, 221
- LUMO descriptor, 51
- descriptors
- LUMO, 52
- LUMO_MOPAC descriptor, 56
M
- Main panel, 4
- MARS, see multivariate adaptive regression splines
- mathematical function library, 94
- maximum, 229
- maximum common subgraph, 190
- MCS, 190, 191
- MDL Interface menu card, 8
- MDL ISIS keys, 99
- mean, 229
- mean squares, 43, 217
- median, 229
- menu cards, 6-??
- menubar
- Study Table, 94
- method, statistical, 94, 235
- MFA, see molecular field analysis
- minimal path, 78
- minimization, energy, 15, 112
- Minimizer menu card, 8
- minimizing molecules, 114
- minimum, 229
- MMFF menu card, 7
- Model Receptor menu card, 6, 8
- Model Receptor module, 3
- models, aligning, 191
- models, QSAR and QSPR, 233
- Molecular Connectivity Index, 60, 61
- Molecular Field Analysis, 2
- Molecular Flexibility Index, 72
- Molecular Shape Analysis module, 3
- molecular shape analysis tasks, 178-182
- construct a trial QSAR, 181
- determine other molecular features, 181
- generate conformers, 179
- hypothesize an active conformer, 179
- measure molecular shape commonality, 180
- perform pair-wise molecular shape superpositions, 180
- select a candidate shape reference compound, 180
- molecular shape analysis, starting, 178-??
- molecular superpositions, 180
- molecule
- modifying, 25
- predicting its activity, 24
- molecules
- loading, 14
- Molecules pulldown
- Study Table, 98
- MOPAC descriptors, 56
- MOPAC Interface menu card, 8
- MR descriptor, 49
- MSA, see molecular shape analysis
- MSI format, export, 109
- multigraph indices, 77
- multiple bonds
- as single edges, 57
- Multiple linear regression, 38
- multiple linear regression, 210-??
- selecting, 210
- multivariate adaptive regression splines, 234
- mutation operation, equation
- add a new term, 244
- extend an equation, 244
- reduce an equation, 244
- shift a spline knot, 244
N
- NCOSV descriptor, 79
- non-shape descriptors, 181
O
- observations, 96, 112
- limiting the number of, 204
- selecting, 203, 204
- OFF Methods card deck, 8
- OFF Setup card deck, 8
- Open Force Field menu card, 8
- Open Force Field Methods, see OFF Methods card deck
- Open Force Field Setup, see OFF Setup card deck
- operations, Study Table, 105
- outliers, 21, 219
- highlighted in the Study Table, 21
- identifying, 224
- removing, 228, 242
P
- parameter, smoothing, 245
- partial charges, 82
- partial least squares, 39
- partial least squares regression, 95, 210-211, ??-214
- selecting, 211
- specifying parameters, 211, 212, 213
- partial least squares See also PLS., 39
- Paste icon, 98
- path, 78
- path length, 78
- PCA, 30, 211
- PCR, 213
- pi descriptor, 49
- pKa descriptors, 147
- plot, 221-223
- activity, 255
- predicted versus observed, 221
- residuals, 222
- rune, 230
- plotting equations, 255
- plot, 2D
- connected to Study Table, 22
- PLS, 40
- PLS, see partial least squares regression
- PMI descriptor, 80, 84
- polar atoms, definition of, 140
- population size, equation, 245
- predicted activity, 255
- predicted versus observed plot, 221
- preferences
- conformer generation, 117
- energy minimization, 116
- genetic analysis, 244
- Preferences pulldown, Study Table menubar, 104
- preferred QSAR model, 238
- PRESS, 21
- PRESS (Predicted sum of squares), 218
- principal components analysis method, 211
- Principal components analysis See also PCA., 30
- principal components analysis See PCA., 12
- principal components regression, 39, 213
- principal regression analysis See also PCR., 39
- probability distribution, 74
- probability, mutation, 243
- probe radius, definition of, 140
- processes, biological, 11, 275
- processing
- automated, 112, 113
- Props icon, 154
Q
- QEq Preferences control panel, 114
- QSAR
- default descriptors, 17
- QSAR analysis
- saving study, 13
- QSAR card deck, 6, 13
- QSAR Conformation Generation control panel, 117
- displaying, 183
- QSAR data display, 228-??
- QSAR equation
- analyzing, 21
- applying, 13
- building, 11-??, 13-??, 275-??
- defined, 11, 275
- deleting, 254
- evaluating, 42
- evaluating conformer data, 194
- generating, 12, 20, 195
- internal consistency, 224
- multiple in GFA, 233
- opening, 23
- optimizing, 181
- plotting, 255
- predictive power, 223
- preferred model in GFA, 238
- process of generating, 11
- renaming, 256
- saving, 13, 23, 256
- selecting conformer data, 194
- selecting with the Equation Viewer, 253
- term types in GFA, 241
- validating, 12, 20
- QSAR menu card, 6
- Descriptor Database, Save As, 156
- Select, Variables, 200
- QSAR Preferences control panel, 187, 189
- QSAR statistical results, 215
- see also analysis of variance table, beta coefficient table
- QSAR study
- saving, 26
- QSAR tool bar, 94
- QSAR+ descriptors, 47
- QSAR+ module, 2, 11, 13, 275
- QSPR models, 233
- quadratic polynomial spline terms, 243
- quadratic polynomial terms, 242
- quantitative structure-activity relationship See QSAR., 11
- Quantum card decks, 8
- quantum mechanical descriptors, 55
- Query Database menu card, 6
R
- R descriptor, 49
- Random Sample, 184
- randomization, 42
- randomization test, 225
- randomizing an equation population, 240
- range, 229
- recalculating descriptors, 195
- Receptor
- descriptor preferences, 139
- receptor descriptors, 54
- receptor geometry, 180
- regression method, 94
- regression methods, 12, 37
- genetic partial least squares, 41
- GFA, 40
- linear, 38
- PCR, 39
- PLS, 39
- simple, 38
- stepwise, 39
- regression methods, in generating equations, 246
- Regression popup, 94
- relationship, QSAR, 11, 275
- reloading a Study Table, 107
- relocation clustering, 35
- removing outliers, 242
- renaming equation sets, 256
- resetting variables, 200, 202
- residuals plot, 222
- rotatable bonds, definition of, 142
- Rotbonds descriptor, 85
- row, 96
- RSA descriptor
- using, 144
- RSA preferences, 140
- R-squared (r2), 218
- rune plot
- displaying, 230
- rune plots
- of variables, generating, 19
- Rune plots icon, 102
- Runes icon, 231
S
- S descriptor, 51
- SAS format, export, 109
- Save Descriptor Database control panel, 156
- Save Session control panel, 106
- saving a Study Table, 106
- Scan for Empty Cells control panel, 103
- scientific format, 155
- SD file, 99
- Select Conformers control panel
- displaying, 194
- selecting descriptors, 137
- session, Cerius2, 107, 257
- set
- equation, 253, 256
- training, 11
- Set X icon, 100
- Set Y icon, 100
- shadow indices, 80
- Shape Analysis menu card, 6
- Shape Analysis (MSA) menu card, 6, 178
- Active Conformation, 186
- Generate Conformations..., 183
- Select Conformers, 194
- Shape Reference, 188, 190
- shape descriptors, 180
- conformation dependency, 182
- shape index, 70
- shape reference compound
- displaying, 189
- overriding default value, 189
- selecting, 188-189
- Shape Reference control panel, 189, 191
- accessing, 188
- displaying, 190
- shape reference selection criteria
- active conformation, 188
- global minimum of most active molecule, 188
- largest molecule (surface area), 188
- largest molecule (volume), 188
- selected study molecule, 188
- ShapeRMS descriptor, 79
- shortcuts
- Study Table, 104
- shortcuts, Study Table, 104
- simple linear regression, 38, 214
- selecting, 214
- specify parameters, 214
- Simple, see simple linear regression
- Sketcher control panel, 111
- skewness, 230
- Sm descriptor, 48
- SMILES file, 99
- smoothing parameter, 245
- source, 217
- Sp descriptor, 48
- spatial descriptors, 80
- Spatial Descriptors control panel, 140
- Spatial preferences, 140
- specifying QSAR+ preferences, ??-117
- splines
- knot, 242
- outlier removal, 242
- range identification, 242
- truncated power, 241
- square of correlation coefficient, 45
- Sr descriptor, 51
- SRVol descriptor, 79
- standard deviation, 229
- statistical method, 94, 235
- evaluating a QSAR equation, 216-??
- generating QSARs, 207-??
- genetic function approximation, 208-209, ??-210, ??-248
- multiple linear regression, 210-??
- partial least squares regression, 210-211, ??-214
- selecting, 207-215
- simple linear regression, 214
- stepwise multiple linear regression, 214
- Stats icon, 230
- stepwise multiple linear regression, 39, 214
- backward mode, 215
- forward mode, 215
- selecting, 215
- specifying parameters, 215
- Stepwise, see stepwise multiple linear regression
- Sterimol-B1-B4 descriptors, 50
- Sterimol-B5 descriptor, 50
- Sterimol-L descriptor, 49
- Structural Descriptors control panel, 142
- structures
- aligning, 180
- congeneric, 182
- generating conformers, 179
- hypothesizing an active conformer, 179
- minimizing, 182
- ranking biological activities, 187
- Study Table, 186, 190
- Activity column, 15
- adding Defaults Descriptor Set, 137
- adding descriptors, 143
- basic operations, 105
- blank, 107
- column, 96
- components of, 94
- conformer-related columns in, 128
- connected to 2D plot, 22
- contingent descriptor columns, 131
- defined, 93
- display current, 106
- displaying, 106
- edit window, 95
- exporting, 109
- illustrated, 94
- menubar, 94
- new, 107
- observations, 96
- opening .tbl files as, 108
- QSAR tool bar, 94
- Regression popup, 94
- reloading, 107
- row, 96
- saving, 106
- selecting rows, 22
- shortcuts, 104
- tool bar, 94
- unique features, 93
- updates to, 130
- uses, 93
- working with, ??-105
- subgraph, 78
- subgraph types, 60
- subgraph, maximum common, 190
- substitution sites, 191
- sum, 229
- sum of squared deviations, 21
- sum squares, 217, 229
- Summary Statistics icon, 103
- superdelocalizability descriptor, 51
- surface area, 82, 140
T
- Table Properties control panel, 154
- tables
- column, 96
- Conformers, 128
- descriptive statistics, 229
- export format, 109
- opening as Study Table, 108
- row, 96
- Study Table, 93
- tool bar, 94
- Tables menu card, 9
- Tables & Graphs card deck, 9
- termination criteria, energy minimization, 116
- terms, 78
- linear polynomial, 241
- linear spline, 241
- quadratic polynomial, 242
- quadratic polynomial spline, 243
- types in GFA, 241
- thermodynamic descriptors, 86
- 3D-Sketcher, 111
- tool bar
- QSAR, 94
- Study Table, 94
- table, 94
- topological descriptors, 57
- Topological descriptors preferences, 142
- training set, 11
- creating, 14
- truncated power splines, 241
U
- unassigned variables, 201
V
- Validate icon, 225
- Validate QSAR icon, 103, 225
- validating equation, 20
- validation, 41, 45
- external, 46
- internal, 45
- validation methods
- randomization test, 225
- validation techniques, 12
- variable indicators, 96
- variables
- changing the type of, 201
- default, 197
- default settings, 200, 202
- defined, 197
- dependent, 197
- dependent/independent, exploring, 19
- dependent/independent, setting, 18
- descriptive statistics, generating, 20
- identifying using icons, 198
- independent, 197
- indicators, 96, 199
- resetting, 200, 202
- selection of, 199
- type, 201
- unassigned, 201
- working with, 197-203
- Variables pulldown
- Study Table, 100
- variance, 229
- Vertex adjacency/equality, 75
- Vertex adjacency/magnitude, 76
- Vertex distance/equality, 76
- Vertex distance/magnitude, 76
- vertex valence, 78
- vertices
- partitioning, 77
- Visualizer, 2
- Viswanadhan, V. N., 272
- Vm descriptor, 85
W
- Wendoloski, J. J., 272
- Wiener Index, 57
- windows
- edit, 95
X
- X Set icon, 198
Y
- Y Set icon, 198
Z
- Zagreb Index, 57
Numerics
- 2D Fingerprints Daylight control panel, 144
- 2D Fingerprints Isis Keys, 143
- 2D Plot icon, 102
- 3D Plot icon, 102
- 3D QSAR, 177
- 3D-Sketcher, 111
Last updated May 18, 2000 at 05:51PM Pacific Daylight Time.
Copyright © 2000, Molecular Simulations Inc. All rights
reserved.