Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor

Journal of Molecular Graphics and Modelling

Volumn 20, Issue 6, 2002, Pages 429-438

  Visco Jr , Donald P ^a   Pophale, Ramdas S ^a   Rintoul, Mark D ^b   Faulon, Jean Loup ^b  

^a Tennessee Technological University   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Inverse QSAR; Molecular descriptor; Signature; Topological indices

Indexed keywords

ENZYME INHIBITION; OPTIMIZATION; TOPOLOGY;

MOLECULAR DESCRIPTORS;

MOLECULAR GRAPHICS;

PROTEINASE INHIBITOR; PROTEINASE;

CONFERENCE PAPER; DRUG ACTIVITY; HUMAN IMMUNODEFICIENCY VIRUS 1; METHODOLOGY; MOLECULAR LIBRARY; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; QUANTITATIVE STRUCTURE ACTIVITY RELATION; ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DRUG DESIGN; FACTUAL DATABASE; METABOLISM;

HUMAN IMMUNODEFICIENCY VIRUS 1;

ALGORITHMS; DATABASES, FACTUAL; DRUG DESIGN; HIV PROTEASE; HIV PROTEASE INHIBITORS; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0036010702     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00144-9     Document Type: Conference Paper

References (35)

1. Algorithmic strategies in combinatorial chemistry
2. Inverse problem in QSAR/QSPR studies for the case of topological indices characterizing molecular shape (Kier indices)
3. On the basis of invariants of labeled molecular graphs
4. SMILES: A chemical language and information system. 1. Introduction to methodologyand encoding rules
5. Stochastic generator of chemical structure. 1. Application to the structure elucidation of large molecules
6. The signature molecular descriptor. 1. Extended valence sequences and topological indices
7. A comparative study of topological and geometrical parameters in estimating normal boiling point and octanol/water partition coefficient
8. Neural network based quantitative structural property relations (QSPRs) for predicting boiling points of aliphatic hydrocarbons
9. Boiling point and critical temperature of a heterogeneous data set: QSAR with atom type electrotopological state indices using artificial neural networks
10. On using graph-equivalent classes for the structure elucudation of large molecules
11. Stochastic generator of chemical structure. 2. Using simulated annealing to search the space of constitutional isomers
12. On the characterization of molecular branching
13. Derivation and significance of valence molecular connectivity
14. On computation of optimal parameters for multivariate analysis of structure-property relationship
15. Graph valence shells as molecular descriptors
16. Influence of neighbor bonds on additive bond properties in paraffins
17. Structural determination of paraffin boiling points
18. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties
19. The overall Wiener index - A new tool for characterization of molecular topology
20. Novel shape descriptors for molecular graphs
21. Comparative binding energy analysis of HIV-1 protease inhibitors: Incorporation of solvent effects and validation as a powerful tool in receptor-based drug design
22. HIV-1 protease inhibitors based on hydroxyethylene dipeptide isosteres: An investigation into the role of the P1′ side chain on structure-activity
23. Synthesis and antiviral activity of a series of HIV-1 protease inhibitors with functionality tethered to P1 or P1′ phenyl substituents: X-ray crystal structure assisted design
24. Novel series of achiral, low molecular weight, and potent HIV-1 protease inhibitors
25. Potent HIV protease inhibitors containing a novel (hydroxyethly)amide isostere
26. A novel non-peptide HIV-1 protease inhibitor: Elucidation of the binding mode and its application in the design of related analogs
27. Dreiding: A generic force field