GRid-INdependent descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors

Journal of Medicinal Chemistry

Volumn 43, Issue 17, 2000, Pages 3233-3243

  Pastor, M ^a   Cruciani, G ^a   McLay, I ^b   Pickett, S ^b   Clementi, S ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

^b CADD Department   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

17 HYDROXYPREGNENOLONE; ALDOSTERONE; ANDROSTANEDIOL; ANDROSTANOLONE; ANDROSTENEDIONE; ANDROSTERONE; BUTYROPHENONE; CORTICOSTERONE; CORTISONE; CORTODOXONE; DEOXYCORTICOSTERONE; ESTRADIOL; ESTRIOL; ESTRONE; ETIOCHOLANOLONE; HYDROCORTISONE; HYDROCORTISONE ACETATE; HYDROXYPROGESTERONE; NANDROLONE; PRASTERONE; PREDNISOLONE; PREGNENOLONE; PROGESTERONE; PROGESTERONE DERIVATIVE; TESTOSTERONE;

ARTICLE; CHEMOMETRIC ANALYSIS; COMPUTER GRAPHICS; COMPUTER PROGRAM; DRUG DESIGN; DRUG STRUCTURE; MATHEMATICAL MODEL; METHODOLOGY; MOLECULAR INTERACTION; MOLECULAR MODEL; STATISTICAL ANALYSIS; STRUCTURE ACTIVITY RELATION; THREE DIMENSIONAL IMAGING;

BUTYROPHENONES; ENZYME INHIBITORS; GLUCOSE; MODELS, MOLECULAR; PHOSPHORYLASES; PROTEIN BINDING; RECEPTOR, SEROTONIN, 5-HT2A; RECEPTORS, SEROTONIN; SOFTWARE; STEROIDS; TRANSCORTIN;

EID: 0034710718     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm000941m     Document Type: Article

References (23)

1. A quantitative approach to biochemical structure-activity relationships
2. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
3. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
4. Molecular structures: Perception, autocorrelation descriptor and sar studies. Autocorrelation descriptor
5. Autocorrelation of molecular surface properties for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks
6. The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids
7. Autocorrelation as a tool for a congruent description of molecules in 3D-QSAR studies
8. Molecular structures: Perception, autocorrelation descriptor and sar studies. Use of the autocorrelation descriptor in the QSAR study of two non-narcotic analgesic series
9. New 3D molecular descriptors: The WHIM theory and QSAR applications
10. Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition
11. Comparative molecular field analysis using GRID force-field and GOLPE variable selection methods in a study of inhibitors of glycogen phosphorylase b
12. A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure-activity relationship analysis
13. Smart region definition: A new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships
14. 2(c)) affinities: Synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo- and -thienocycloalkanones as putative atypical antipsychotics
15. Chemometric detection of binding sites of 7TM receptors
16. Variables selection in PLS analysis
17. Generating optimal linear PLS estimations (GOLPE): An advanced chemometric tool for handling 3D-QSAR problems
18. The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods
19. Dataset of 31 steroids binding to the corticosteroid-binding globulin (CBG) receptor