Tuesday April 22, 2014 8:00-11:00 am


SC1: Trends in Physical Properties of Drugs*

Terry Stouch, Ph.D., President, R&D, Science for Solutions, LLC

Robert Fraczkiewicz, Ph.D., Team Leader, Simulations Plus, Inc.

Geoff Skillman, M.D., Ph.D., Senior Vice President, Research, OpenEye Scientific Software

Yvonne Martin, Ph.D., Computer-Assisted Drug Design Specialist; Principal, Yvonne Martin Consulting

John Comer, Ph.D., CSO, Sirius Analytical Ltd.


The physical properties of drugs influence all aspects of their discovery, development, formulation, and administration. They are key to efficacy, effective assays, and in vivo delivery. This course will discuss latest trends and state-of-the art of prediction and measurement of key properties.

  • Properties important for enhanced efficacy, delivery, and formulation
  • pKa, tautomerism, crystallization, others
  • Computational prediction: What works - what doesn’t
  • Experimental best practices

Instructor Biographies:

TerryRichardStouchTerry Richard Stouch, Ph.D., President, Science for Solutions, LLC

Dr. Terry Richard Stouch has 30 years’ experience in drug discovery research in large Pharmaceuticals and biotech. His specializations are drug design, molecular property prediction, molecular and biomolecular structure, computational sciences, pharmaceutical data evaluation and modeling, and scientific software design. He has participated in placing 8 compounds into human clinical trials. He has worked in most therapeutic areas including metabolic diseases, cardiovascular, oncology, anti-infective, immunology, and osteology. He consults for large and small pharmaceutical and biotechnology companies, biomolecular and chemical database organizations, and chemical and biomolecular software companies, among others.

He is president of Science For Solutions, LLC, a consulting firm specializing in molecular and computational sciences; Senior Editor-in-Chief of the Journal of Computer-Aided Molecular Design; and Adjunct Professor Department of Chemistry and Biochemistry, Duquesne University. He is a Fellow of the American Academy for the Advancement of Science and a Fellow of the International Union of Pure and Applied Chemistry (IUPAC). Previously he was Director, Computational Chemistry and Structural Biology at Lexicon Pharmaceuticals; Consultant at the Protein Data Bank; Adjunct Professor Department of Pharmaceutical Sciences, School of Pharmacy, University of Kentucky; Principal Scientist in Macromolecular Structure and Computer-Aided Drug Design at Bristol-Myers Squibb; and an Office of Naval Technology Postdoctoral Fellow at the Naval Research Laboratory. Both his Ph.D. in chemistry with Professor Peters Jurs and B.S. in biochemistry were earned at the Pennsylvania State University. He is author of over 70 publications and has presented over 140 invited lectures.

Robert FraczkiewiczRobert Fraczkiewicz, Ph.D., Team Leader, Simulations Plus, Inc. 

Robert Fraczkiewicz has been Product Manager (1998-2006) and is a Team Leader (2006-2014) at Simulations Plus, Inc. His primary role at Simulations Plus is the development of a commercial computer programs ADMET Predictor and ADMET Modeler for prediction of crucial properties of chemicals from molecular structure. Dr. Fraczkiewicz was also instrumental in developing computational routines present in other software products: GastroPlus and DDDPlus. Prior to joining Simulations Plus, he completed a postdoctoral fellowship at the University of Texas Medical Branch (1998, Prof Werner Braun), where he developed new algorithms for molecular modeling of proteins in dihedral space including solvent effects (programs FANTOM and GETAREA). 

Dr. Fraczkiewicz received his Ph.D. in computational chemistry from the University of Houston in 1996. His thesis included developing a computer program for calculating vibrational spectra of molecules (RAMVIB) and its application to study of active centers in metalloproteins. The University of Wrocław, Poland, had awarded the MSc degree in theoretical chemistry and spectroscopy to Robert Fraczkiewicz in 1988. For the next three years, prior to receiving an invitation from the University of Houston, he worked as a staff scientist in the Radioisotope Laboratory, Technical University of Wrocław, Poland, where he also completed a graduate course in computer applications in chemistry.

Geoff SkillmanGeoff Skillman, M.D., Ph.D., Senior Vice President, Research, OpenEye Scientific Software 

Geoff Skillman graduated from Stanford with a degree in Chemistry in 1990. His herculean efforts at UCSF earned him a Ph.D. with Tack Kuntz in 1999 (Structure-Based Design of Combinatorial Libraries) and an M.D. in 2000. Geoff enjoys fishing, biking and relaxing with his family. He was also one of the OEChem authors, wrote Omega 1.8, Filter, QuacPac, the LexiChem Plugin and now Brood. He is now in charge of scientific research at OpenEye, which just goes to show that no good deed goes unpunished.

Yvonne MartinYvonne Martin, Ph.D., Computer-Assisted Drug Design Specialist; Principal, Yvonne Martin Consulting 

Yvonne's education includes a B.A. from Carleton College and a Ph.D. from Northwestern University. Her whole career (retired 2006) was at Abbott Laboratories, where she continues as a contractor with AbbVie, the Abbott split-off of the pharmaceutical business. She is the author of Quantitative Drug Design(1978 and 2010); editor of several books; and author of 100+ articles including highly cited ones on pharmacophore detection, 3D database searching, and molecular similarity. She is the Perspectives Editor of the Journal of Computer-Assisted Drug Design and a former titular member of the IUPAC Division VII. She served on several NIH study sections, on various editorial boards, as chair of the 1977 Gordon Conference on QSAR, and as chair of the QSAR Society. Honors include AAAS fellow; life-time member of the Molecular Graphics and Modelling Society; and the Herman Skolnik award of the ACS CINF Division.

John ComerJohn Comer, Ph.D., CSO, Sirius Analytical Ltd. 

John is Chief Scientific Officer and one of the founders of Sirius Analytical Ltd. The company started in 1989 after he found there was no instrument on the market to measure pKa values of drugs, and scientists had great difficulty in measuring them. Prior to Sirius John worked for two other instrument companies, providing applications support to customers and sales staff. His work has involved a good deal of travel and he has visited laboratories in many countries, which has been of great value for understanding scientists’ needs and for the specification and development of new instruments. John has remained focused on the science that underlies the measurement of drug physicochemical properties, with a list of 45 related publications. He has spoken about physicochemical parameters at many conferences, and was a co-founder of the PhysChem Forum, a European organisation that hosts regular scientific meetings to discuss PhysChem issues.

*Separate registration is required