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Diversity of Chemical Dimitris K. Agrafiotis
 

Summary: Diversity of Chemical
Libraries
Dimitris K. Agrafiotis
3-Dimensional Pharmaceuticals, Inc., Exton, PA, USA
1 Introduction 742
2 Molecular Representation 742
3 Dimensionality Reduction 747
4 Diversity Metrics and Selection Algorithms 749
5 Visualization 754
6 Conclusions 759
7 Related Articles 760
8 References 760
Abbreviations
ACD D Available Chemicals Directory; CAS D Chemical
Abstracts Service; CSD D Cambridge Structural Database;
DEC D dynamically expanding context; FA D factor ana-
lysis; LVQ D learning vector quantization; MDS D multi-
dimensional scaling; NNT D nearest-neighbor table; PCA D
principal component analysis; QSAR D quantitative structure
activity relationships; SOM D self-organized map.

  

Source: Agrafiotis, Dimitris K. - Molecular Design and Informatics Group, Johnson & Johnson Pharmaceutical Research and Development

 

Collections: Chemistry; Computer Technologies and Information Sciences