Format

Send to

Choose Destination
See comment in PubMed Commons below
J Pharmacol Toxicol Methods. 2010 Mar-Apr;61(2):67-75. doi: 10.1016/j.vascn.2010.02.005. Epub 2010 Feb 20.

Troubleshooting computational methods in drug discovery.

Author information

1
Department of Microbiology and Immunology, Drexel University College of Medicine, Philadelphia, PA 19129, USA. sandhya.kortagere@DrexelMed.edu

Abstract

Computational approaches for drug discovery such as ligand-based and structure-based methods, are increasingly seen as an efficient approach for lead discovery as well as providing insights on absorption, distribution, metabolism, excretion and toxicity (ADME/Tox). What is perhaps less well known and widely described are the limitations of the different technologies. We have therefore presented a troubleshooting approach to QSAR, homology modeling, docking as well as hybrid methods. If such computational or cheminformatics methods are to become more widely used by non-experts it is critical that such limitations are brought to the user's attention and addressed during their workflows. This could improve the quality of the models and results that are obtained.

PMID:
20176118
DOI:
10.1016/j.vascn.2010.02.005
[Indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Elsevier Science
    Loading ...
    Support Center