My group’s research focuses on design, development and application of new computational tools for Molecular Modeling and Drug Discovery. In particular we are developing a novel model for understanding the non-bonding interactions between biological molecules (HINT), are creating new techniques for 3-Dimensional Quantitative Structure-Activity Relations (3D QSAR) and are investigating new algorithms for 3D molecular database encoding and searching. Also, since our laboratory, which is located in the Institute for Structural Biology and Drug Discovery, assembles one of the most extensive collections of graphics computers and modeling software available in the world, we are often engaged in interesting and fruitful collaborative modeling projects.

1. M. Almeida, J.G. Gaudiello, G.E. Kellogg, S.M. Tetrick, H.O. Marcy, W.J. McCarthy, J.C. Butler, C.R. Kannewurf, and T.J. Marks. Molecular Metals with Widely Tunable Band Filling. Response of the Collective Properties of a Phthalocyanine Molecular Metal to Drastic Excursions in Partial Oxidation and Charge-Compensating Counterions. J. Am. Chem. Soc. 1989, 111, 5271-5284.
2. F.C. Wireko, G.E. Kellogg, and D.J. Abraham. Allosteric Modifiers of Hemoglobin. 2. Crystallographically Determined Binding Sites and Hydrophobic Binding/Interaction Analysis of Novel Hemoglobin Oxygen Effectors. J. Med. Chem. 1991, 34, 758-767.
3. G.E. Kellogg, S.F. Semus, and D.J. Abraham. HINT - A New Method of Empirical Hydrophobic Field Calculation for CoMFA. J. Computer Aided Mol. Design 1991, 5, 545-552.
4. G.E. Kellogg and D.J. Abraham. KEY, LOCK, and LOCKSMITH. Complementary Hydrophobicity Map Predictions of Drug Structure from a Known Receptor/Receptor Structure from Known Drugs. J. Mol. Graph. 1992, 10, 212-217.
5. E.C. Meng, I.D. Kuntz, D.J. Abraham, and G.E. Kellogg. Evaluating Docked Complexes with the HINT Exponential Function and Empirical Atomic Hydrophobicities. J. Computer Aided Mol. Design 1994, 8, 299-306.
6. R. Gussio, N. Pattabiraman, D.W. Zaharevitz, G.E. Kellogg, I. Topol, W.G. Rice, C.A. Schaeffer, J.W. Erickson, and S.K. Burt. All-Atom Models for the Non-nucleoside Binding Site of HIV-1 Reverse Transcriptase Complexed with Inhibitors: A 3D QSAR Approach. J. Med. Chem. 1996, 39, 1645-1650.
7. G.E. Kellogg, L.B. Kier, P. Gaillard, and L.H. Hall. The E-State Fields. Applications to 3D QSAR. J. Computer Aided Mol. Design, 1996, 10, 513-520.
8. D.J. Abraham, G.E. Kellogg, J.M. Holt, and G.K. Ackers. Hydropathic Analysis of the Noncovalent Interactions between Molecular Subunits of Structurally-Characterized Hemoglobins. J. Mol. Bio. 1997, 272, 613-632.
9. G.E. Kellogg. Finding Optimum Field Descriptors for 3D QSAR. Med. Chem. Res. 1997, 7, 417-427.