Prediction of chlorination degradation rate of emerging contaminants based on machine learning models

Scikit-learn: Machine Learning in Python

Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text

Computing, Computer Science, Artificial Intelligence +10

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

PubChem Substance and Compound databases

Sunghwan Kim, Paul Thiessen, Evan Bolton et al. · Nucleic Acids Research · 2015 · 5.5K citations · Full text

Pharmacy, Biochemistry, Chemistry +16

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Alexander Tropsha, Paola Gramatica, Vijay K. Gombar · QSAR & Combinatorial Science · 2003 · 2.2K citations

Pharmacy, Medicinal Chemistry, Drug Design +16

Principles of QSAR models validation: internal and external

Paola Gramatica · QSAR & Combinatorial Science · 2007 · 2.2K citations · Full text

Pharmacy, Medicinal Chemistry, Drug Design +13