Structure–camphor odour relationships using the Generation and Selection of Pertinent Descriptors approach

Atom pairs as molecular features in structure-activity studies: definition and applications

Raymond E. Carhart, Dennis H. Smith, R. Venkataraghavan · Journal of Chemical Information and Computer Sciences · 1985 · 1.1K citations

Natural Sciences, Chemistry, Computational Chemistry +12

A Mathematical Contribution to Structure-Activity Studies

Spencer M. Free, James W. Wilson · Journal of Medicinal Chemistry · 1964 · 951 citations

Pharmacy, Chemistry, Medicinal Chemistry +7

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

K-Nearest Neighbor Classification Rule (pattern recognition) applied to nuclear magnetic resonance spectral interpretation

Bruce R. Kowalski, Charles F. Bender · Analytical Chemistry · 1972 · 190 citations

Natural Sciences, Chemistry, Analytical Chemistry +8

Application of neural networks: quantitative structure-activity relationships of the derivatives of 2,4-diamino-5-(substituted-benzyl)pyrimidines as DHFR inhibitors

Sung‐Sau So, William G. Richards · Journal of Medicinal Chemistry · 1992 · 138 citations

Pharmacy, Medicinal Chemistry, Pharmacology +8