Combining spectroscopic data (MS, IR): exploratory chemometric analysis for characterising similarity/diversity of chemical structures

Can We Learn To Distinguish between “Drug-like” and “Nondrug-like” Molecules?

W. Patrick Walters, Mark A. Murcko · Journal of Medicinal Chemistry · 1998 · 484 citations

Pharmacy, Medicinal Chemistry, Computational Chemistry +14

Optimization and visualization of molecular diversity of combinatorial libraries

Moises Hassan, Jan P. Bielawski, Judith C. Hempel et al. · Molecular Diversity · 1996 · 122 citations

Pharmacy, Bioinformatics, Combinatorial Chemistry +13

Molecular Diversity and Representativity in Chemical Databases

Denis M. Bayada, Hans Hamersma, V. J. van Geerestein · Journal of Chemical Information and Computer Sciences · 1998 · 100 citations

Pharmacy, Medicinal Chemistry, Combinatorial Chemistry +12

A neural network approach to infrared spectrum interpretation

Ernest W. Robb, Morton E. Munk · Microchimica Acta · 1990 · 93 citations

Natural Sciences, Computer Science, Machine Learning +13

Sequential Projection Pursuit Using Genetic Algorithms for Data Mining of Analytical Data

Qian Guo, W. Wu, Frederik Questier et al. · Analytical Chemistry · 2000 · 62 citations

Computing, Data Science, Data Mining +15