Concepedia

A probabilistic method to report predictions from a human liver microsomes stability QSAR model: a practical tool for drug discovery

Ignacio Aliagas, Alberto Gobbi, Timothy P. Heffron, Man‐Ling Lee, Daniel F. Ortwine, Mark Zak, S. Cyrus Khojasteh

Journal of Computer-Aided Molecular Design · 2015 · 27 citations · 33 references

Concepts

PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryPharmacokinetic ModelingChemical Space ExplorationComputational Drug DiscoveryMicrosomal StabilityQuantitative Structure-activity RelationshipsVirtual ScreeningComputational ScreeningComputational Structure-activity ModelingHigh-throughput Microsomal Stability Screening

References

33

Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

Pharmacy, Medicinal Chemistry, Drug Design +15

Assessing agreement on classification tasks: the kappa statistic

Jean Carletta · ArXiv.org · 1996 · 2.1K citations · Full text

Language Studies, Computer Science, Linguistics +12

Reoptimization of MDL Keys for Use in Drug Discovery

Joseph L. Durant, Burton A. Leland, Douglas R. Henry et al. · Journal of Chemical Information and Computer Sciences · 2002 · 1.9K citations

Pharmacy, Medicinal Chemistry, Computational Chemistry +16

A physiological approach to hepatic drug clearance

G. Wilkinson, David G. Shand · Clinical Pharmacology & Therapeutics · 1975 · 1.9K citations

Pharmacy, Pharmacokinetics, Pharmacology +17

Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

Arup K. Ghose, Vellarkad N. Viswanadhan, John J. Wendoloski · The Journal of Physical Chemistry A · 1998 · 794 citations

Pharmacy, Chemistry, Medicinal Chemistry +17