Archived Content

Final days to register!Join 80+ international delegates in conference sessions,
network with over 500 in the shared exhibit hall.

One of the most challenging aspects of drug discovery remaining is the identification of new molecular entities (NMEs) with the desirable physicochemical properties and absorption, distribution, metabolism, and excretion (ADME) profiles that can be formulated into safe and efficacious drug products. The third annual Property-Based Drug Design conference will bring together leading experts from industry and academia to discuss advanced tools and technologies being used for better understanding of physicochemical and bio-physical properties and how the new understanding is applied to the drug discovery processes and pharmaceutical development.

This annual conference will feature informative, high-quality case studies and successful strategies to overcome the problems you are facing in the rapidly changing drug discovery landscape. We invite you to attend to learn from and network with the leading experts from around the world.

Day 1 | Day 2 | Download Brochure | Speaker Bios 

Scientific Advisors:

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

Sarah L. Price, Ph.D., Professor of Physical Chemistry, Department of Chemistry, University College London

11:00 am Registration


12:50 pm Chairperson’s Opening Remarks

Gregory L. Warren, Ph.D., Senior Applications Scientist, OpenEye Scientific Software, Inc.

1:00 KEYNOTE PRESENTATION: Designing Better Drug Candidates: Physicochemical Properties and Compound Success

Nicholas MeanwellNicholas Meanwell, Ph.D., Executive Director, Department of Chemistry, Research and Development, Bristol-Myers Squibb Co.

This presentation will provide a synopsis of the importance of physical properties in drug design and durability and will discuss the parameters that are used to assess compound quality. Representative examples of the practical application of these tools taken from recent literature will be provided followed by a discussion of some of the developing thoughts around working in non-drug like space.

PodcastExecutive Interview with BMS: Physicochemical Properties in Designing Better Drug Candidates to Ensure Compound Success 

1:30 Integrating Design, Analysis and Visualization into the Drug Discovery Workflow

W_Patrick_WaltersW. Patrick Walters, Ph.D., Principal Research Fellow, Group Head, Computational Sciences, Vertex Pharmaceuticals, Inc.

Drug discovery is a complex process and a discovery team must be able to analyze data, identify trends, and decide on a direction for compound optimization. Rather than simply combining all of the data into a single data warehouse, we have used facilities such as application programming interfaces (APIs) to create links to a wide array of relevant external sources. This presentation will use a few case studies to present some of our recent work to create a unified informatics infrastructure that allows facile access to internal data as well as a variety of literature sources.

2:00 The Big Data of Effective Property-Based Drug Design

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

Effective property-based drug design requires confidence in the properties in question as well as the biological endpoints of the design process. Knowledge of the accuracy and precision of the data is essential for proper interpretation. A surprising amount of information can be required to ensure that confidence. Essential metadata of the data and the process will be discussed with a view toward selection of the most reliable data and the most effective procedure and approach to design.

Analiza2:30 Sponsored Presentation 

Aimee Kestranek, Vice President, Analytical Services, Analiza, Inc.

Detailed physicochemical property measurements in drug discovery are challenging due to limited resources.  Strategies to assess physicochemical properties within these constraints to facilitate property-based drug design will be presented.  Case studies highlighting the value of measuring solubility and lipophilicity under diverse conditions will be discussed.

3:00 Refreshment Break in Exhibit Hall with Poster Viewing

3:45 Physicochemical Tiering- Definition and Applications in Medicinal Chemistry

Phil CoxPhil Cox, Ph.D., Principal Research Scientist, Discovery Chemistry and Technology, Global Pharmaceutical R&D, Abbvie, Inc.

It may be argued that the odds of producing a successful drug candidate are dependent on its physicochemical profile. Since Lipinski’s rules were introduced, there’s been significant interest in the effect of physicochemical property modulation on multiple drug-like properties. Recently, multi-parametric approaches to determine overall drug-likeness have become popular, particular in the context of in-silico drug design. This talk will address some of these concepts and introduce physicochemical tiering as a complementary in-silico tool.   

4:15 Optimization of ADME Properties of Drug Candidates

Li Di, Ph.D., Associate Research Fellow, Global Research and Development, Pfizer, Inc.

ADME properties are essential for the success of drug candidates. A fine balance between potency and ADME properties is the key to reduce attrition in the clinic. Optimization of important ADME parameters (e.g., absorption, clearance and transporter) and development of structure-property relationships will be discussed. Case studies and design strategies will be highlighted.

Simulations Plus4:45 New Multiprotic pKa Estimation Tool for Use in Drug Design and ADMET Studies

Robert_Clark_SimluationsPlus Robert D. Clark, Director, Cheminformatics, Simulations Plus, Inc.

A remarkable joint collaboration between Simulations Plus and Bayer Pharma AG has produced a new in silico pKa prediction tool for use at Bayer and as part of the 7.0 release of ADMET Predictor™.   An earlier model built on literature data alone will be compared to the new tool, which also incorporated 19,500 measurements on 16,000 proprietary compounds.  Examples of how its pKa predictions are used by Bayer chemists will be described.

5:15 Tactics for Designing Water Soluble Molecules

Michael A. Walker, Ph.D., Senior Principal Scientist, Department of Chemistry, Research and Development, Bristol-Myers Squibb Co.

In this presentation we will discuss various tactics for designing water soluble molecules. Case studies will be drawn from personal research and the literature where compound solubility has been improved via structural modification.

5:45 Solid-State Form Screening in Drug Development: Challenges and Opportunities- Part 1


Susan M. Reutzel-Edens, Ph.D., Senior Research Advisor, Small Molecule Design & Development, Eli Lilly and Company



6:15 Close of Day


Day 1 | Day 2 | Download Brochure | Speaker Bios