A widely applicable set of descriptors

Journal of Molecular Graphics and Modelling

Volumn 18, Issue 4-5, 2000, Pages 464-477

  Labute, Paul ^a  

^a INSTITUTE FOR RESEARCH IN IMMUNOLOGY AND CANCER   (Canada)

Author keywords

Molecular descriptors; Molecular diversity; QSAR

Indexed keywords

BLOOD; FREE ENERGY; SOLUBILITY; VAN DER WAALS FORCES; VAPORS; BRAIN; COMBINATORIAL MATHEMATICS; COMPUTER SYSTEMS PROGRAMMING; DATABASE SYSTEMS; MATHEMATICAL MODELS;

MOLAR REFRACTIVITY; MOLECULAR DESCRIPTORS; MOLECULAR DIVERSITY;

MOLECULAR GRAPHICS; MOLECULAR DYNAMICS;

BENZODIAZEPINE RECEPTOR; BLOOD CLOTTING FACTOR 10A; CARBONATE DEHYDRATASE INHIBITOR; CYCLOOXYGENASE 2 INHIBITOR; HISTAMINE H3 RECEPTOR ANTAGONIST; LIGAND; OCTANOL; PROTEIN TYROSINE KINASE INHIBITOR; PROTEINASE INHIBITOR; SEROTONIN RECEPTOR; THROMBIN; TRYPSIN; WATER;

ARTICLE; ATOMIC PARTICLE; BLOOD BRAIN BARRIER; BLOOD CLOTTING; CHEMICAL BOND; COMBINATORIAL CHEMISTRY; COMPUTER AIDED DESIGN; ENERGY TRANSFER; MOLECULAR DYNAMICS; PERMEABILITY BARRIER; PRIORITY JOURNAL; SOLUBILITY; SOLVATION; VAPORIZATION;

BLOOD-BRAIN BARRIER; DATABASES, FACTUAL; DRUG DESIGN; FACTOR XA; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOLUBILITY; THERMODYNAMICS; THROMBIN; TRYPSIN INHIBITORS; WATER;

EID: 0034351504     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(00)00068-1     Document Type: Article

References (34)

1. ρ-σ-π Analysis: A method for the correlation of biological activity and chemical structure
2. Comparison of parameters currently used in the study of structure-activity relationships
3. The molecular connectivity chi indices and kappa shape indices in structure-property modeling
4. Electrotopological state indices for atom types: A novel combination of electronic, topological, and valence state information
5. Five new topological indices for the branching of tree-like graphs
6. Applications of the radius-diameter diagram to the classification of topological and geometrical shapes of chemical compounds
7. Structural determination of paraffin boiling points
8. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
9. Novel software tools for chemical diversity
10. New molecular descriptors for 2D and 3D structures
11. Evaluation and use of BCUT descriptors in QSAR and QSPR studies
12. Molecular diversity and representativity in chemical databases
13. A genetic algorithm for flexibal molecular overlay and pharmacophore elucidation
14. Analytical approximation to the solvent accessible surface area of proteins
15. MMFF94 The Merck Force Field
16. Prediction of physicochemicai parameters by atomic contributions
17. Iterative partial equalization of orbital electronegativity: A rapid access to atomic carges
18. Prediction of solvation free energies of small organic moleucles: Additive-constitutive models based on molecular fingerprints and atomic constants
19. Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least squares (PLS) methodology
20. Identification of a preferred set of molecular descriptors for compound classification based on principal component analysis
21. Binary QSAR: A new method for quantitative structure activity relationships
22. Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin and factor Xa
23. Metric validation and the receptor-relevant subspace concept
24. VRI: 3D QSAR at variable resolution
25. Molecular identification number for substructure searches
26. Evaluation and use of BCUT descriptors in QSAR and QSPR studies