October 21

8:40-9:00

​

​

9:00-9:35

​

​

9:35-10:10

​

10:10-10:45

​

10:45-11:00

11:00-11:35

​

11:35-12:10

​

12:10-13:10

13:10-13:45

​

13:45-14:20

​

14:20-14:55

​

​

​

​

​

​

​14:55-15:10

​

15:10-15:45

​

15:45-16:20 

​

16:20-16:55

​

16:55-17:10

17:10-17:45

​

​

17:45-18:20

18:20-20:00

Welcome address 

Stephen Kennedy Smith - Board Member and Principal, Joseph P. Kennedy Enterprises

Session 1 ：In Silico Solid State 

Solid-State Chemistry from Lead Optimization to Product Launch with Evolving Paradigms and Modalities

Ahmad Sheikh - Director, Solid State, AbbVie

Predicting the Crystallization Propensity of Active Pharmaceutical Ingredients

Bruno Hancock - Global Head of Materials Science, Pfizer

The API Form in Pharmaceutical Drug Product - Risks and Mitigation Strategies

Shawn Yin - Research Fellow, BMS

Coffee Break

Molecular Modeling Applications in Crystallization

Alfred Lee - Principal Scientist, Merck

Solubility in the Age of a Data Lake

Michael Lovette - Principal Engineer, Amgen

Lunch

Digital Design - from Molecules to Products with Solid Form Informatics

Pete Wood - Product Manager, CCDC

Modeling Support of Pharmaceutical Crystallization

Yuriy Abramov - VP, Scientific Affairs, XtalPi

In Silico Solid-State Panel Discussion

Moderator: Yuriy Abramov, VP of Scientific Affairs, XtalPi

Panelist:

Bruno Hancock - Global Head of Material Science, Pfizer

Jane Li - VP of Material Science, Pharmaron

Hyunsoo Park - Principal Scientist, Amgen

Jürgen Harter - CEO, CCDC

Coffee Break

Session 2 ：Advancing CSP 

Entropy and Conformational Heterogeneity in Molecular Solids

Michael Shirts - Associate Professor, UC Boulder

Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs

Alexandre Tkatchenko -- Professor, University of Luxembourg

Intelligent Cloud-Based Algorithms for Pharmaceutical Sciences

Michael Bellucci - Senior Director of Solid Form Design, XtalPi

Coffee Break

Restoring the Balance: Accurate Treatment of Intra- and Intermolecular Interactions in Conformational Polymorphs

Greg Beran - Professor of Chemistry, UC Riverside

Property-Based Genetic Algorithm Optimization of Molecular Crystals for High Carrier Mobility

Noa Marom - Assistant Professor, Carnegie Mellon University

Cocktail Reception

October 22

8:30-9:05

​

​

​

9:05-9:40

​

9:40-10:15

​

10:15-10:30

10:30-11:05

​

11:05-11:40

​

11:40-12:15

​

​

​

​

​

12:15-13:15

13:15-14:00

​

14:00-14:35

​

14:35-15:10

​

15:10-15:45

​

​

15:45-16:00

16:00-16:35

​

​

16:35-17:10

​

17:10-17:45

​

17:45-18:00

Alchemical Free Energy Simulations with Advanced Force Fields to Predict the Structure, Stability, and Solubility of Organic Crystals

Michael Schnieders - Associate Professor, The University of Iowa

Session 3 ：CSP Industrial Applications 

Going Beyond Lattice Energy Approximations In Solid Form Selection

Geoff Wood - Senior Principal Scientist, Pfizer

A Smorgasbord of Predictive and Analysis Tools for Crystal Structure

Sten Nilson Lill - Associate Principal Scientist, AstraZeneca

Coffee Break

Inconvenient Truths about Solid Form Landscapes

Susan Reutzel-Edens - Senior Research Advisor, Eli-Lilly

A Case Study of Successful Polymorph Prediction of a Salt Form

Jane Li - Vice President of Material Science, Pharmaron

CSP Panel Discussion

Moderator: Alexandre Tkatchenko，Professor, University of Luxemburg

Panelists: 

Geoff Wood, Senior Principal Scientist, Pfizer

Susan Reutzel-Edens, Senior Research Advisor, Eli-Lilly

Robert A. DiStasio Jr. Assistant Professor, Cornell University

Lunch

Poster Session

Session 4 ：AI and Machine Learning 

A Machine Learning Approach for Pharmaceutical Solvate Prediction

Dongyue Xin - Principal Scientist, Boehringer Ingelheim

Discover the Ultimate Solution in the Dark Space: How Can AI Help Us

Lipeng Lai - Co-Founder, XtalPi

Prediction of Physical Properties and Safety of Chemicals and Materials: Methods and Applications

Alex Tropsha - Professor and Associate Dean, UNC Chapel Hill

Coffee Break

Approaching coupled cluster accuracy with a general-purpose neural network potential

Oles Isayev - Assistant Professor, Carnegie Mellon University

Using AI in Solid-Form Patent Strategies – Challenges and Opportunities

Eyal Barash - Pharmaceutical Patent Attorney, Barash Law LLC.

On the Challenges and Opportunities of Conducting Research in the Cloud

Patrick Combes - Worldwide Technical Leader - Healthcare and Life Sciences at Amazon Web Services

Concluding Remarks

Yuriy Abramov

October 20, Sunday

Pre-summit Workshop

14:30 - 16:00

Given the complexity of the pharmaceutical solid‐state landscape and challenges facing the pharmaceutical industry, computational methods can provide meaningful insights and guidance for the success of accelerated drug design. 

​

During this workshop, the attendees learn about the state-of-the-art computational technologies developed by XtalPi that leverages cloud computing and AI to support crucial steps of solid form pharmaceuticals' design and development. That includes:

• virtual polymorph screening and stable solid form selection

• virtual design of solid form changes for properties improvement

• in silico screening of molecules for poor solubility improvement during lead optimization

With support from its solid form screening lab, XtalPi proposes an integrated approach to conduct prediction guided solid form screening and introduces a new workflow for the optimal efficiency of both experimental and in silico research. Multiple non-proprietary case studies will be presented. 

There is no cost to attend but we ask that you clearly indicate the reason for attending the event and register using your industry or academic affiliation for all sessions that you plan to attend. 

Workshop Objectives:

Showcase state-of-the-art in silico and experimental tools available to support commercial solid form design and outline a new workflow that integrates prediction with experimental screening for the optimal research efficiency.