Journal article
Troubleshooting computational methods in drug discovery
Journal of pharmacological and toxicological methods, v 61(2), pp 67-75
Mar 2010
PMID: 20176118
Featured in Collection : UN Sustainable Development Goals @ Drexel
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.
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Details
- Title
- Troubleshooting computational methods in drug discovery
- Creators
- Sandhya Kortagere - Department of Microbiology and Immunology, Drexel University College of Medicine, Philadelphia, PA 19129, USA. sandhya.kortagere@DrexelMed.eduSean Ekins
- Publication Details
- Journal of pharmacological and toxicological methods, v 61(2), pp 67-75
- Publisher
- Elsevier; United States
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Microbiology and Immunology
- Web of Science ID
- WOS:000282624500002
- Scopus ID
- 2-s2.0-77950543366
- Other Identifier
- 991014878420104721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Pharmacology & Pharmacy
- Toxicology