Alexander Golbraikh, Ph.D.

Research Associate Professor


  • Computer-aided drug discovery
  • Computational toxicology
  • Development of algorithms and software
  • Mathematical statistics


  • Martin, T.M.; Harten, P.; Young, D.M.; Muratov, E.N.; Golbraikh, A.; Zhu, H.; Tropsha, A. Does rational selection of training and test sets improve the outcome of QSAR modeling? J. Chem. Inf. Model. 2012, 52, 2570-2578.
  • Bagheri, M.; Bagheri, M.; Gandomi, A.H.; Golbraikh, A. Simple yet accurate prediction method for sublimation enthalpies of organic contaminants using their molecular structure. Thermochimica Acta 2012, 543, 96-106.
  • Cern, A.; Golbraikh, A.; Sedykh, A.; Tropsha, A.; Barenholz, Y.; Goldblum, A. Quantitative structure-property relationship modeling of remote liposome loading of drugs. J. Control Release 2012, 160, 147-57.
  • Bagheri, M,; Golbraikh, A. Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter. SAR QSAR Environ. Res. 2012, 23, 59-86.
  • Tropsha, A.; Golbraikh, A.; Won-Jea, C. Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents, Bulletin of the Korean Chemical Society 2011, 32, 2397-2404.
  • Hajjo, R.; Grulke, C.M.; Golbraikh, A.; Setola, V.; Huang, X.P.; Roth, B.L.; Tropsha, A. Development, validation, and use of quantitative structure-activity relationship models of 5-hydroxytryptamine (2B) receptor ligands to identify novel receptor binders and putative valvulopathic compounds among common drugs. J. Med. Chem. 2010, 53, 7573-86.
  • Zhu, H.; Ye, L.; Richard, A.; Golbraikh, A.; Wright, F.A.; Rusyn, I.; Tropsha, A. A Novel Two-step Hierarchical Quantitative Structure Activity Relationship Modeling Workflow for Predicting Acute Toxicity of Chemicals in Rodents. Environ. Health Perspect. 2009, 117, 1257-1264.
  • Zhang, L.; Zhu, H.; Oprea, T.I.; Golbraikh, A.; Tropsha, A. QSAR Modeling of the Blood-Brain Barrier Permeability for Diverse Organic Compounds. Pharm. Res. 2008, 25, 1902-1914.
  • Wang, X.S.; Tang, H.; Golbraikh, A.; Tropsha A. Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F. J. Chem. Inf. Model. 2008, 48, 997-1013.
  • Hsieh, J.H.; Wang, X.S.; Teotico, D.; Golbraikh, A.; Tropsha, A. Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening. J. Comput. Aided Mol. Des. 2008, 22, 593-609.