Jump to ContentJump to Main Navigation
Show Summary Details

Drug Metabolism and Personalized Therapy

Official journal of the European Society of Pharmacogenomics and Personalised Therapy

Editor-in-Chief: Llerena, Adrián

Editorial Board Member: Benjeddou, Mongi / Chen, Bing / Dahl, Marja-Liisa / Devinsky, Ferdinand / Hirata, Rosario D. C. / Hubacek, Jaroslav A. / Ingelman-Sundberg, Magnus / Maitland-van der Zee, Anke-Hilse / Manolopoulos, Vangelis G. / Marc, Janja / Melichar, Bohuslav / Meyer, Urs A. / Nair, Sujit / Nofziger, Charity / Peiro, Ana / Sadee, Wolfgang / Salazar, Luis A. / Simmaco, Maurizio / Turpeinen, Miia / Schaik, Ron / Shin, Jae-Gook / Visvikis-Siest, Sophie / Zanger, Ulrich M.

SCImago Journal Rank (SJR) 2015: 0.447
Source Normalized Impact per Paper (SNIP) 2015: 0.524
Impact per Publication (IPP) 2015: 1.329

See all formats and pricing


Select Volume and Issue


In silico pharmacology for a multidisciplinary drug discovery process

Santiago Schiaffino Ortega1 / Luisa Carlota López Cara1 / 1

1Departamento de Química Farmacéutica y Orgánica, Facultad de Farmacia, Universidad de Granada, Granada, España

Corresponding author: María Kimatrai Salvador, Departamento de Química Farmacéutica y Orgánica, Facultad de Farmacia, Universidad de Granada, Campus de Cartuja s/n Granada, 18071, España

Citation Information: Drug Metabolism and Drug Interactions. Volume 27, Issue 4, Pages 199–207, ISSN (Online) 2191-0162, ISSN (Print) 0792-5077, DOI: https://doi.org/10.1515/dmdi-2012-0021, November 2012

Publication History

Published Online:


The process of bringing new and innovative drugs, from conception and synthesis through to approval on the market can take the pharmaceutical industry 8–15 years and cost approximately $1.8 billion. Two key technologies are improving the hit-to-drug timeline: high-throughput screening (HTS) and rational drug design. In the latter case, starting from some known ligand-based or target-based information, a lead structure will be rationally designed to be tested in vitro or in vivo. Computational methods are part of many drug discovery programs, including the assessment of ADME (absorption-distribution-metabolism-excretion) and toxicity (ADMET) properties of compounds at the early stages of discovery/development with impressive results. The aim of this paper is to review, in a simple way, some of the most popular strategies used by modelers and some successful applications on computational chemistry to raise awareness of its importance and potential for an actual multidisciplinary drug discovery process.

Keywords: docking; in silico pharmacology; pharmacophore; rational drug design; structure-activity relationship (SAR)

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

Fang Luo, Jiangyong Gu, Lirong Chen, and Xiaojie Xu
Mol. BioSyst., 2014, Volume 10, Number 11, Page 2863
Fang Luo, Jiangyong Gu, Lirong Chen, and Xiaojie Xu
Molecular BioSystems, 2014, Volume 10, Number 7, Page 1912
Jiangyong Gu, Fang Luo, Lirong Chen, Gu Yuan, and Xiaojie Xu
Molecular BioSystems, 2014, Volume 10, Number 3, Page 391
Pramod Katara
Network Modeling Analysis in Health Informatics and Bioinformatics, 2013, Volume 2, Number 4, Page 225

Comments (0)

Please log in or register to comment.