SC10: TRENDS IN PHYSICAL PROPERTIES OF DRUGS

MONDAY, AUGUST 24 | 6:00 - 9:00 PM (DINNER PROVIDED)

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 the state of the art of prediction and measurement of key properties.

Topics to be Covered:

Properties impacting drug efficacy, development, delivery, and formulation including:

• Position and intensity of pKa throughout molecules
• Bioisosteres in medicinal chemistry
• Crystal structure interpretation
• PAINS, tox alerts, and other physical chemical properties

Instructors:

Terry Stouch, PhD, President, R&D, 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 PhD in chemistry with Professor Peters Jurs and BS in biochemistry were earned at the Pennsylvania State University. He is author of over 70 publications and has presented over 140 invited lectures.

Robert Fraczkiewicz, PhD, 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 PhD 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.

Max Totrov, PhD, Principal Scientist, MolSoft, LLC

Max Totrov received his MSc in Chemical Physics from Moscow Institute of Physics and Technology and his PhD in Biophysics from the Open University, UK. Dr. Totrov first began his career in biomolecular structure modeling at EMBL (Heidelberg), continued at NYU and The Scripps Research Insititute. In 2001 Dr. Totrov joined Molsoft (San Diego) as Principal Scientist and started working full-time on the development of the molecular modeling platform ICM. Over the years Dr. Totrov has contributed to the development of all key functionalities of the software, in particular the ligand docking, 3D QSAR and other computer-aided molecular design (CADD) algorithms. In addition to algorithm development, Dr. Totrov has led a variety of CADD application projects in ligand discovery and optimization, collaborating with chemists and biologists in academia and the industry.

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