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quantitative structure-activity relationship (44) 44
electrotopological state (34) 34
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level (4) 4
lipophilicity (4) 4
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reproducibility of results (4) 4
absorption (3) 3
alkanes (3) 3
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atomic physicochemical parameters (3) 3
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Journal of Pharmaceutical Sciences, ISSN 0022-3549, 03/2009, Volume 98, Issue 3, pp. 861 - 893
... descriptor of lipophilicity, the octanol–water partition coefficient P , is defined as the ratio of the concentrations of a neutral compound in organic and aqueous... 
methods based on 3D‐structure representation | substructure‐based approaches | empirical approaches | consensus model | molecular dynamics calculations | lattice energy calculations | property‐based approaches | log P calculation | continuum solvation models | atom‐based methods | lipophilicity | fragmental methods | quantum chemical semi‐empirical calculations | topological descriptors | electrotopological‐state (E‐state) descriptors | molecular lipophilicity potential | graph molecular connectivity | Log P calculation | Atom-based methods | Electrotopological-state (E-state) descriptors | Lattice energy calculations | Continuum solvation models | Empirical approaches | Methods based on 3D-structure representation | Topological descriptors | Quantum chemical semi-empirical calculations | Fragmental methods | Molecular lipophilicity potential | Molecular dynamics calculations | Substructure-based approaches | Property-based approaches | Graph molecular connectivity | Consensus model | Lipophilicity | SURFACE-AREA | OCTANOL-WATER PARTITION | HYDROPHOBIC FRAGMENTAL CONSTANT | log P calculation | quantum chemical semi-empirical calculations | property-based approaches | electrotopological-state (E-state) descriptors | ORGANIC-COMPOUNDS | COEFFICIENTS | NEURAL-NETWORK | PHARMACOLOGY & PHARMACY | methods based on 3D-structure representation | substructure-based approaches | CHEMISTRY, MEDICINAL | atom-based methods | SOLVATION ENERGY RELATIONSHIPS | CHEMISTRY, MULTIDISCIPLINARY | PREDICTION | ATOMIC PHYSICOCHEMICAL PARAMETERS | AQUEOUS SOLUBILITY | Models, Molecular | Lipids - chemistry | Molecular Structure | Humans | Mathematical Computing | Drug Design
Journal Article
Molecules, ISSN 1420-3049, 2004, Volume 9, Issue 12, pp. 1004 - 1009
Performance of the E-state descriptors was tested against simple counts of the 35 atom types that the Kier-Hall E-states are based upon, by building PLS models for clogP, aqueous solubility, human intestinal absorption (HIA... 
Kier-Hall | Atom types | E-state descriptors | QSAR | 2D descriptors | ELECTROTOPOLOGICAL STATE | CHEMISTRY, ORGANIC | atom types | PREDICTION | Pharmaceutical Preparations - metabolism | Models, Chemical | Models, Biological | Humans | Pharmaceutical Preparations - chemistry | Models, Molecular | Quantitative Structure-Activity Relationship | Intestinal Absorption - physiology
Journal Article
Acta Pharmacologica Sinica, ISSN 1671-4083, 2008, Volume 29, Issue 3, pp. 385 - 396
Journal Article
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 05/2007, Volume 47, Issue 3, pp. 1111 - 1122
... (QUAT). Several types of descriptors were tested:  E-state indices, counts of atoms determined for E-state atom types, molecular descriptors generated by the DRAGON program, and different types of substructural molecular fragments... 
PARTITION-COEFFICIENTS | STRUCTURE-PROPERTY | COMPUTER SCIENCE, INFORMATION SYSTEMS | ELECTROTOPOLOGICAL STATE INDEXES | SUBSTRUCTURAL MOLECULAR FRAGMENTS | DESCRIPTORS | CHEMISTRY, MULTIDISCIPLINARY | SOLUBILITY | PHYSICOCHEMICAL PROPERTIES | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | QSAR | NEURAL-NETWORK | COMPLEXATION
Journal Article
CHROMATOGRAPHIA, ISSN 0009-5893, 11/2007, Volume 66, Issue 9-10, pp. 717 - 724
... E-state indices derived directly from the molecular structure. A five-variable regression equation was generated for the GC retention indices of 54 PHBs with the correlation coefficient (R... 
MEDV-13 | CHEMISTRY, ANALYTICAL | BEHAVIOR | BIOCHEMICAL RESEARCH METHODS | polyhalogenated biphenyls | quantitative structure-retention relationship | gas chromatographic and liquid chromatographic retention indices | ELECTROTOPOLOGICAL STATE INDEXES | PERSISTENT ORGANIC POLLUTANTS | atom-type E-state | QSAR | BINDING | POLYCHLORINATED-BIPHENYLS | ALKANES
Journal Article
Chinese Journal of Chemistry, ISSN 1001-604X, 05/2005, Volume 23, Issue 5, pp. 622 - 626
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2000, Volume 104, Issue 39, pp. 9029 - 9045
Intrinsic state molecular pseudoconnectivity indices, i.e., indices which are based on the intrinsic state concept and which are built on the intrinsic and the... 
PHYSICOCHEMICAL PROPERTIES | ELECTROTOPOLOGICAL-STATE | TEMPERATURES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LEVEL | CONNECTIVITY TERMS | INDEXES | Anesthetics | Chlorofluorocarbons | Research
Journal Article
Molecular simulation, ISSN 1029-0435, 2012, Volume 38, Issue 4, pp. 259 - 273
.... The molecular descriptors used for DNA adduct prediction were selected from a pool of 548 descriptors by using a multi-step hybrid feature selection method combining Fischer-score and Monte Carlo... 
Monte Carlo simulated annealing | applicability domain | DNA adducts | machine learning method | feature selection | DESIGN | SET | POLYCYCLIC AROMATIC-HYDROCARBONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CLASSIFICATION | PREDICTION | APPLICABILITY DOMAINS | ELECTROTOPOLOGICAL STATE | NEURAL-NETWORKS | QSAR | SUPPORT VECTOR MACHINE
Journal Article