QSAR Modeling: Where Have You Been? Where Are You Going To?

Overview

Journal J Med Chem

Publisher American Chemical Society

Specialty Chemistry

Date 2013 Dec 20

PMID 24351051

Citations 447

Authors

Artem Cherkasov

Eugene N Muratov

Denis Fourches

Alexandre Varnek

Igor I Baskin

Mark Cronin

John Dearden

Paola Gramatica

Yvonne C Martin

Roberto Todeschini

Viviana Consonni

Victor E Kuzmin

Richard Cramer

Romualdo Benigni

Chihae Yang

James Rathman

Lothar Terfloth

Johann Gasteiger

Ann Richard

Alexander Tropsha

Affiliations

Soon will be listed here.

Abstract

Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and criticism concerning its reliability, limitations, successes, and failures. In this paper, we discuss (i) the development and evolution of QSAR; (ii) the current trends, unsolved problems, and pressing challenges; and (iii) several novel and emerging applications of QSAR modeling. Throughout this discussion, we provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive QSAR models. We hope that this Perspective will help communications between computational and experimental chemists toward collaborative development and use of QSAR models. We also believe that the guidelines presented here will help journal editors and reviewers apply more stringent scientific standards to manuscripts reporting new QSAR studies, as well as encourage the use of high quality, validated QSARs for regulatory decision making.

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