title: Troubleshooting computational methods in drug discovery.
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.
authors.affiliation: Department of Microbiology and Immunology, Drexel University College of Medicine, Philadelphia, PA 19129, USA. sandhya.kortagere@DrexelMed.edu
authors.forename: Sandhya
authors.initials: S
authors.lastname: Kortagere
authors.forename: Sean
authors.initials: S
authors.lastname: Ekins
mesh_terms: D000818:Animals; D019295:Computational Biology / Q000379:methods* / Q000592:standards; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods* / Q000592:standards; D004353:Drug Evaluation, Preclinical; D064420:Drug-Related Side Effects and Adverse Reactions; D006801:Humans; D004364:Pharmaceutical Preparations / Q000008:administration & dosage / Q000378:metabolism; D011237:Predictive Value of Tests; D018675:Toxicity Tests / Q000379:methods / Q000592:standards; D014116:Toxicology / Q000379:methods / Q000592:standards
chemical_list: D004364:Pharmaceutical Preparations