Combinatorial networks

Journal of Molecular Graphics and Modelling

Volumn 19, Issue 6, 2001, Pages

  Lobanov, Victor S ^a,b   Agrafiotis, Dimitris K ^a  

^a JOHNSON AND JOHNSON   (United States)

^b 3 Dimensional Pharmaceuticals   (United States)

Author keywords

Combinatorial chemistry; Combinatorial library; Compound selection; Descriptor prediction; High throughput screening; Molecular descriptor; Molecular diversity; Molecular similarity; Neural network; Virtual screening

Indexed keywords

COMBINATORIAL CIRCUITS; LIBRARIES; NEURAL NETWORKS; SCREENING;

DESCRIPTORS;

MOLECULAR GRAPHICS;

ACCURACY; ARTICLE; ATOM; COMBINATORIAL CHEMISTRY; COMBINATORIAL LIBRARY; COMPUTER NETWORK; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; NERVE CELL NETWORK; PRIORITY JOURNAL;

EID: 0034839192     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00093-6     Document Type: Article

References (35)

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5. Metric validation and the receptor-relevant subspace concept
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7. Ultrafast algorithm for designing focused combinatorial arrays
8. Stochastic algorithms for maximizing molecular diversity
9. An efficient implementation of distance-based diversity metrics based on k-d trees
10. Selecting combinatorial libraries to optimize diversity and physical properties
11. Kolmogorov-Smirnov statistic and its applications in library design
12. Multiobjective optimization of combinatorial libraries
13. Measuring diversity: Experimental design of combinatorial libraries for drug discovery
14. Does combinatorial chemistry obviate computer-aided drug design?
15. Sensitivity analysis and other improvements to tailored combinatorial library design
16. The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries
17. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets
18. Stochastic similarity selections from large combinatorial libraries
19. Techniques for generating descriptive fingerprints in combinatorial libraries
20. Virtual compound libraries: A new approach to decision making in molecular discovery research
21. The molecular connectivity chi indexes and kappa shape indexes in structure-property relations
22. Information theory, distance matrix and molecular branching
23. Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors
24. Similarity measures for rational set selection and analysis of combinatorial libraries: The diverse property-derived (DPD) approach
25. Nonlinear mapping networks
26. Nonlinear mapping of massive data sets by fuzzy clustering and neural networks
27. Multidimensional scaling of large molecular similarity tables
28. Chemical similarity searching