In silico approaches to predicting cancer potency for risk assessment of genotoxic impurities in drug substances

Beware of q2!

Alexander Golbraikh, Alexander Tropsha · Journal of Molecular Graphics and Modelling · 2002 · 3.7K citations

A carcinogenic potency database of the standardized results of animal bioassays

Lois Swirsky Gold, Charles B. Sawyer, Renae Magaw et al. · Environmental Health Perspectives · 1984 · 474 citations · Full text

Pharmacy, Toxicology, Cancer Prevention +12

A rationale for determining, testing, and controlling specific impurities in pharmaceuticals that possess potential for genotoxicity

Lutz Müller, Robert J. Mauthe, Christopher M. Riley et al. · Regulatory Toxicology and Pharmacology · 2006 · 461 citations

Pharmacy, Pharmaceutics, Toxicology +12

Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules

Gilles Klopman · Journal of the American Chemical Society · 1984 · 428 citations

Pharmacy, Chemistry, Medicinal Chemistry +11

The electrotopological state: structure information at the atomic level for molecular graphs

Lowell H. Hall, Brian K. Mohney, Lemont B. Kier · Journal of Chemical Information and Computer Sciences · 1991 · 317 citations

Natural Sciences, Chemistry, Computational Chemistry +11