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RED: A Set of Molecular Descriptors Based on Rényi Entropy

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Laura Delgado-Soler^†, Raul Toral^‡, M. Santos Tomás^§ and Jaime Rubio-Martinez*^†

Departament de Química Física, Universitat de Barcelona (UB) and the Institut de Recerca en Química Teòrica i Computacional (IQTCUB), Martí i Franqués 1, E-08028 Barcelona, Spain, Instituto de Física Interdisciplinar y Sistemas Complejos (IFISC), CSIC-UIB, Campus UIB, 07122-Palma de Mallorca, Spain, and Secció Matemàtiques ETSAB, Universitat Politècnica de Catalunya (UPC), ETS d’Arquitectura, Avinguda Diagonal 649, E-08028 Barcelona, Spain

J. Chem. Inf. Model., 2009, 49 (11), pp 2457–2468

DOI: 10.1021/ci900275w

Publication Date (Web): October 21, 2009

* Corresponding author phone: 34-93-4039263; fax: 34-93-4021231; e-mail: jaime.rubio@ub.edu., †

UB and IQTCUB.

, ‡

CSIC-UIB.

, §

UPC.

Section:

Pharmacology

Abstract

New molecular descriptors, RED (Rényi entropy descriptors), based on the generalized entropies introduced by Rényi are presented. Topological descriptors based on molecular features have proven to be useful for describing molecular profiles. Rényi entropy is used as a variability measure to contract a feature-pair distribution composing the descriptor vector. The performance of RED descriptors was tested for the analysis of different sets of molecular distances, virtual screening, and pharmacological profiling. A free parameter of the Rényi entropy has been optimized for all the considered applications.

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Published In Issue November 23, 2009
Article ASAPOctober 21, 2009
Received: July 28, 2009

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Article

RED: A Set of Molecular Descriptors Based on Rényi Entropy

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SHED: Shannon Entropy Descriptors from Topological Feature Distributions

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