Assessment of developmental toxicity potential of chemicals by quantitative structure-toxicity relationship models

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

David Weininger · Journal of Chemical Information and Computer Sciences · 1988 · 7.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

Substituent Constants for Correlation Analysis in Chemistry and Biology.

Gordon L. Flynn · Journal of Pharmaceutical Sciences · 1980 · 2.8K citations

Pharmacy, Chemistry, Medicinal Chemistry +12

A New Substituent Constant, π, Derived from Partition Coefficients

Toshio Fujita, Junkichi Iwasa, Corwin Hansch · Journal of the American Chemical Society · 1964 · 1.4K citations

Natural Sciences, Chemistry, Analytical Chemistry +8

Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity

Arup K. Ghose, Gordon M. Crippen · Journal of Computational Chemistry · 1986 · 627 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

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