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Titolo:
Multidimensional scaling of combinatorial libraries without explicit enumeration
Autore:
Agrafiotis, DK; Lobanov, VS;
Indirizzi:
Three Dimens Pharmaceut Inc, Exton, PA 19341 USA Three Dimens Pharmaceut Inc Exton PA USA 19341 t Inc, Exton, PA 19341 USA
Titolo Testata:
JOURNAL OF COMPUTATIONAL CHEMISTRY
fascicolo: 14, volume: 22, anno: 2001,
pagine: 1712 - 1722
SICI:
0192-8651(20011115)22:14<1712:MSOCLW>2.0.ZU;2-P
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR DIVERSITY; DRUG DISCOVERY; ALGORITHMS; PROJECTION; NETWORKS; DESIGN;
Keywords:
data mining; pattern recognition; dimensionality reduction; feature extraction; multidimensional scaling; nonlinear mapping; Sammon mapping; neural network; multiplayer perceptron; combinatorial network; combinatorial library; combinatorial chemistry; high-throughput screening; virtual screening; molecular similarity; molecular diversity; QSAR; QSPR; molecular descriptor;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
44
Recensione:
Indirizzi per estratti:
Indirizzo: Lobanov, VS Three Dimens Pharmaceut Inc, 665 Stockton Dr, Exton, PA 19341 USA Three Dimens Pharmaceut Inc 665 Stockton Dr Exton PA USA 19341
Citazione:
D.K. Agrafiotis e V.S. Lobanov, "Multidimensional scaling of combinatorial libraries without explicit enumeration", J COMPUT CH, 22(14), 2001, pp. 1712-1722

Abstract

A novel approach for the multidimensional scaling of large combinatorial libraries is presented. The method employs a multilayer perceptron, which istrained to predict the coordinates of the products on the nonlinear map from pertinent features of their respective building blocks. TI-Lis method limits the expensive enumeration and descriptor generation to only a small fraction of products and, in addition, relieves the enormous computational effort required for the low-dimensional embedding by conventional iterative multidimensional scaling algorithms. In effect, the method provides an explicit mapping function from reagents to products, and allows the vast majority of compounds to be projected without constructing their connection tables. The advantages of this approach are demonstrated using two combinatorial libraries based on the reductive amination and Ugi reactions, and three descriptor sets that are commonly used in similarity searching, diversity profiling and structure-activity correlation. (C) 2001 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 29/03/20 alle ore 13:30:49