Donald B. Boyd Ph.D.

Research Professor, Chemistry


B.S., The Pennsylvania State University, 1963
A.M., Harvard University, 1965
Ph.D., Harvard University, 1968
NIH Postdoctoral Fellow, Cornell University, 1967-68

Gordon Research Conference on Computational Chemistry


Editor Emeritus, Reviews in Computational Chemistry

Current Research

The objective of our research is to learn about and apply relationships between structure and properties of molecules. We are interested in all sorts of molecules, but have a special interest in pharmaceutically relevant molecules.

Most medicines exert their therapeutic effect by interaction with a protein or nucleic acid. The part of the macromolecule where a particular drug binds is the receptor. A small molecule, such as a drug, that binds to a receptor is called a ligand. The interaction of ligand and receptor involves electrostatic attraction and repulsion, hydrogen bonding, and van der Waals contacts. These forces are the result of electronic distribution, steric shape, and conformational properties. Modern computer-based methods, such as molecular modeling, are well suited for predicting these molecular properties. The strength of the interactions between ligand and receptor will determine recognition and affinity. The greater the strength and the more specific the interactions, the greater the potency of the biologically active molecule and the less likely it will cause side effects.

The economics of drug discovery has led to a prominent role for computer-aided drug design (CADD) methodologies in pharmaceutical companies. The cost of bringing a new pharmaceutical from the laboratory to the patient has risen rapidly. The high cost is related to the low odds of successfully finding safe and effective new medicines: tens of thousands of compounds may be made and tested to find one with the attributes to be a significant therapeutic product. CADD helps determine which structures are more promising as drug candidates. Besides cost, there is another factor driving the increased use of CADD. The causes of disease are being unraveled at the molecular level by genomics. These experiments reveal which biomacromolecules play a role in a disease state. Computational chemistry is uniquely positioned to maximize the usefulness of this molecular-level information.

Select Publications

A Curious Conformational Property of 2-Amino-4-thiazolyl-methoxyimino Polymers Exhibiting Activity Against HIV-1 Reverse Transcriptase.  K. A. Kill, A. C. Smith, T. Mizdalo, E. Hasan Al-Mahrouq, Nidhi, and D. B. Boyd, Struct. Chem., 23, (1, Jan.-Feb.), 137-145 (2012).  Online in 2011 DOI: 10.1007/s11224-011-9853-5.

Simple Structure-Based Approach for Predicting the Activity of Inhibitors of Beta-Secretase (BACE1) Associated with Alzheimer's Disease.  A. F. Nastase and D. B. Boyd, J. Chem. Inf. Mod., 52 (12), 3302-3307 (2012).  DOI: 10.1021/ci300331d.

The Power of Computational Chemistry to Leverage Stress Testing of Pharmaceuticals.  D. B. Boyd and T. R. Sharp, in Pharmaceutical Stress Testing: Predicting Drug Degradation, 2nd Edition, Revised and Expanded, S. W. Baertschi, K. M. Alsante, and R. A. Reed, Eds., Informa Healthcare, London and New York, 2011, Chapter 20, pp. 499-539.

D. B. Boyd "Molecular Modeling", Chapter 3, in: Ullmann's Modeling and Simulation, Wiley-VCH, Weinheim, 2007, pp. 307-322.

Donald B. Boyd "How Computational Chemistry Became Important in the Pharmaceutical Industry" in: Reviews in Computational Chemistry, K. B. Lipkowitz and T. Cundari, Eds., Wiley-VCH, New York, 2007, Vol. 23, pp. 401-451.

T. Ercanli and Donald B. Boyd "Exploration of the Conformational Space of a Polymeric Material that Inhibits Human Immunodeficiency Virus" J. Chem. Inf. Mod. 2006, 46, 1321-1333.

Donald B. Boyd and M. M. Marsh "History of Computers in Pharmaceutical Research and Development: A Narrative" in: Computer Applications in Pharmaceutical Research and Development, S. Ekins, Ed., Wiley, New York, 2006, pp. 1-50.

Donald B. Boyd "Molecular Modeling - Industrial Relevance and Applications" in: Ullmann's Encyclopedia of Industrial Chemistry, 7th edition, Wiley-VCH, Weinheim, 2006, online.

Donald B. Boyd "The Power of Computational Chemistry to Leverage Stress Testing of Pharmaceuticals" in: Understanding Drug Degradation, S. W. Baertschi, Ed., Taylor and Francis, London, U.K., 2005, Ch. 12, pp. 355-418.

P. Franchetti, L. Cappellacci, M. Pasqualini, R. Petrelli, V. Jayaprakasan, H. N. Jayaram, D. B. Boyd, M. D. Jain, and M. Grifantini "Synthesis, Conformational Analysis, and Biological Activity of New Analogues of Thiazole-4-carboxamide Adenine Dinucleotide (TAD) as IMP Dehydrogenase Inhibitors" Bioorg. Med. Chem. 2005, 13, 2045-2053.

T. Ercanli and Donald B. Boyd "Evaluation of Computational Chemistry Methods: Crystallographic and Cheminformatics Analysis of Aminothiazole Methoximes" J. Chem. Inf. Mod. 2005, 45, 591-601.

Z. Wang, G. L. Durst, R. C. Eberhart, D. B. Boyd, and Z. Ben Miled "Particle Swarm Optimization and Neural Network Application for QSAR" HiCOMP 2004 (Online Proceedings of Third IEEE International Workshop on High Performance Computational Biology, Santa Fe, New Mexico, April 26, 2004).

Donald B. Boyd, Book Review of: "Computational Medicinal Chemistry for Drug Discovery" [Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, and Jan P. Tollenaere, Eds., Marcel Dekker, New York, 2004] J. Med. Chem. 2004, 47, 6433.

Professor Boyd's resume and a more complete list of publications, go to Boyd Lab Homepage.