Selected publications, all recent years:

Wu, D.; Wang, Q.; Assary, R.S.; Broadbelt, L.J.; Krilov, G., “A computational approach to design and evaluate enzymatic reaction pathways: application to 1-butanol production from pyruvate,” J. Chem. Inf. Model., 2011, 51, 1634-47.

William, A.D.; Lee, A.C.-H.; Blanchard, S.; Poulsen, A.; Teo, E.L.; Nagaraj, H. et al., “Discovery of the macrocycle 11-(2-Pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene (SB1518), a potent Janus kinase 2/fms-Like tyrosine kinase-3 (JAK2/FLT3) Inhibitor for the treatment of myelofibrosis and lymphoma,” J. Med. Chem., 2011, 54, 4638-4658.

Durdagi, S.; Duff, H.J.; Noskov, S.Y., “Combined receptor and ligand-based approach to the universal pharmacophore model development for studies of drug blockade to the hERG1 pore domain,” J. Chem. Inf. Model., 2011, 51, 463-74.

Albers, H.M.H.G.; Hendrickx, L.J.D.; van Tol, R.J.P.; Hausmann, J; Perrakis, A.;Ovaa, H., “Structure-based design of novel boronic acid-based inhibitors of autotaxin,” J. Med. Chem., 2011, 54, 4619-26.

Du, J.; Sun, H.; Xi, L.; Li, J.; Yang, Y.; Liu, H.; Yao, X., "Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and Prime/MM-GBSA calculation," J. Comp. Chem., 2011, 13, 2800-2809

Good, A.C; Oprea, T. I. “Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection?,” J. Comput. Aided Mol. Des., 2008, 22, 169-178.

Brooks, W.; Daniel, K.; Sung, S.; Guida, W. “Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening,” J. Chem. Inf. Model, 2008, 48, 639-645.

Bortolato, A.; Moro, S. “In silico binding free energy predictability by using the linear interaction energy (LIE) method: bromobenzimidazole CK2 inhibitors as a case study,” J. Chem. Info. Model., 2007, 47, 572-582.

Dzierba, C.; Tebben, A., Wilde, R.; Takvorian, A.; Rafalski, M.; Kasireddy-Polam, P.; Klaczkiewicz, J.D.; Pechulis, A.D.; Davis, A.L.; Sweet, M.P.; Woo, A.M.; Yang, Z.; Ebeltoft, S.M.; Molski, T.F.; Zhang, G.; Zaczek, R.C.; Trainor, G.L.; Combs, A.P.; Gilligan, P.J. “Dihydropyridopyrazinones and Dihydropteridinones as Corticotropin-Releasing Factor-1 Receptor Antagonists: Structure-Activity Relationships and Computational Modeling,” J. Med. Chem., 2007, 50, 2269-2272.

Gadakar, P.K.; Phukan, S.; Dattatreya, P.; Balaji, V.N. “Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3β,” J. Chem. Inf. Model., 2007, 47, 1446-1459.

Siddiquee, K.; Zhang, S.; Guida, W. C.; Blaskovich, M.A.; Greedy, B.; Lawrence, H.R.; Sebti S.M.; Turkson J. “Selective chemical probe inhibitor of Stat3, identified through structure-based virtual screening, induces antitumor activity,” Proc. Natl. Acad. Sci., 2007, 104, 7391-7396.

Kenyon, V.; Chorny, I.; Carvajal, W.; Holman, T., Jacobson, M. “Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models,” J. Med. Chem., 2006, 49, 1356-1363