Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles
نویسندگان
چکیده
منابع مشابه
Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles
Ensemble docking can be a successful virtual screening technique that addresses the innate conformational heterogeneity of macromolecular drug targets. Yet, lacking a method to identify a subset of conformational states that effectively segregates active and inactive small molecules, ensemble docking may result in the recommendation of a large number of false positives. Here, three knowledge-ba...
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Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma andchronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known toreduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. Thismakes the development of PDE4B subtype selective inhibitors a desirable research goal. Toachieve this goal, ligand based pharmacophore m...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2016
ISSN: 1549-9596,1549-960X
DOI: 10.1021/acs.jcim.5b00684