QSAR & Combinatorial Science

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 · 2003 · 2.2K citations

Pharmacy, Medicinal Chemistry, Drug Design +16

Principles of QSAR models validation: internal and external

Paola Gramatica · 2007 · 2.2K citations · Full text

Pharmacy, Medicinal Chemistry, Drug Design +13

On Some Aspects of Variable Selection for Partial Least Squares Regression Models

Partha Pratim Roy, Kunal Roy · 2007 · 804 citations · Full text

Computing, Biostatistics, Optimization +15

Bioorthogonal Click Chemistry: Covalent Labeling in Living Systems

Jeremy M. Baskin, Carolyn R. Bertozzi · 2007 · 327 citations · Full text

Pharmacy, Biochemistry, Chemical Biology +16

Benchmarking the Reliability of QikProp. Correlation between Experimental and Predicted Values

Leukothea Ioakimidis, Loizos Thoukydidis, Amin Mirza et al. · 2007 · 287 citations

Pharmacy, Chemistry, Medicinal Chemistry +17