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Mastering Medicinal Chemistry 

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It is my pleasure to announce CHI's Mastering Medicinal Chemistry Summit in San Francisco, now in its ninth year. This well established and popular annual event will once again showcase informative, high quality case studies, cutting edge solutions to challenging problems, and successful medicinal chemistry strategies. Technology sessions will highlight current approaches and philosophies around fragment-based medicinal chemistry, property-based design and recent trends in flow chemistry and the development of ADC cytotoxics. Back by popular demand is the Hot Targets to Watch session—this year's presentations will include successful strategies with challenging targets such as protein-protein, allosteric, GPCR's and beyond. Special coverage of the kinase inhibitor field, including selectivity concerns, will be discussed.

Tuesday, February 21

7:00 am Registration


8:00 Plenary Keynote Presentations  

Sponsored by 
Hologic Molecular Diagnostics - small logo 

9:40 Grand Opening Refreshment Break in the Exhibit Hall with Poster Viewing

11:00 Chairperson's Opening Remarks
Matt Wessel, Senior Principal Scientist, Seurat Applications Support, Schrodinger 


11:10 Getting Pharma R&D Back on Target – Open Innovation in Epigenetics

M BunnageMark Bunnage, Ph.D., Vice President, Head of Chemistry, Biotherapeutics Research, Pfizer Research Labs

Improving phase 2 survival through higher quality target selection is arguably the most important opportunity to transform Pharma industry productivity and help bring innovative new medicines to patients.  Open innovation partnerships between industry and academia can play a key role in identifying the targets most likely to impact human disease.  An example of an open innovation collaboration in the field of epigenetics will be discussed, including the discovery of new chemical probes that may help epigenetic target validation.

11:40 Integration of SBDD & Physicochemical Properties-Based Analysis and Design Approaches to Drive Multiparameter Optimization to Deliver Improved Drug Candidates

M EdwardsMartin P. Edwards, Vice President, Discovery Chemistry, Pfizer San Diego

Analyzing multiple lead series physicochemical properties - data relationships yields knowledge critical for designing for improved potency, selectivity and ADMET characteristics. Design strategies using this knowledge, strengthened with key insights from protein-ligand structures, have delivered high quality clinical candidates.



12:10 pm  Next-Generation Glucokinase Activators: Property-Based Design of AZD1656

Darren McKerrecher, Associate Director, Medicinal Chemistry & Project Leader, Cardiovascular & Gastrointestinal Innovative Medicines Unit, AstraZeneca

The talk will describe how we identified and overcame a testicular toxicological liability in a series of acidic glucokinase activators and used property-based design to yield a series of neutral compounds with good solubility, permeability and hERG selectivity, culminating in the identification of PhII clinical candidate AZD1656.

  Sponsored bySARmont 12:40 Case Studies of Successful Drug DesignRandy Weiss, President and CEO, SARmont  We will present case studies of successful drug design that were conceived by Dr. John Talley, co-inventor of Celebrex. Dr. Talley leads SARmont's drug design team. We will also provide examples of ongoing drug design projects with clients that optimize the likelihood of identifying a high quality IND drug candidate.

12:55 Luncheon Presentations (Sponsorship Opportunities Available) or Lunch on Your Own 

1:45 Dessert in the Exhibit Hall with Poster Viewing

2:15 Chairperson's Remarks

Walter Huber, Ph.D., Distinguished Scientist & Group Leader, Discovery Technologies, F. Hoffmann-La Roche Ltd.

2:20 Mapping Your Drug Discovery Efforts in Chemico-Biological Space: AtlasCBS

Celerino Abad-Zapatero, Ph.D., Professor, Center for Pharmaceutical Biotechnology, Department of Medicinal Chemistry and Pharmacognosy, University of Illinois, Chicago

Ligand Efficiency Indices (LEIs) are becoming more accepted in medicinal chemistry to relate the potency of compounds to their physico-chemical properties. The concept and application of LEIs to map, guide and optimize drug-discovery efforts will be illustrated with examples.


2:50 Knowledge Generated by Fragment Screening to Inspire Chemistry

Walter Huber, Ph.D., Distinguished Scientist & Group Leader, Discovery Technologies, F. Hoffmann-La Roche Ltd.

Experimental fragment screening methods have evolved for generation of ligand binding information. The impact ranges from a drugability assessment of binding sites and targets to the use of a fragment moiety throughout from screening to market as exemplified with Zelboraf, the first fragment derived FDA-approved drug molecule..

3:20 Efficiency Driven Drug Discovery: Application of Fragment and Structure-Based Methods

Siegfried H. Reich, Ph.D., Fragment-Based Drug Discovery, Translational Sciences and Technologies (TST), Lilly Biotech Center

One of the biggest challenges facing the pharmaceutical industry relates to decreasing the rate of attrition of drug candidates undergoing clinical study. For small molecule oral candidates there is a strong correlation between physicochemical properties and a candidate’s success in the clinic.  An approach that is focused on ligand efficiency combined with enabling supporting technologies (SBDD, NMR, SPR, etc.) can help identify optimal starting points for design, that, with appropriate discipline, can start and remain in good physicochemical space, resulting in candidate molecules which have a greater likelihood of clinical success. Some of the underlying principles and examples of such an approach will be outlined for Fragment-Based/Protein Structure-Based methods as well as high-throughput screening methods.

Sponsored by

3:50 Fragment-to-Lead Using Fragment Molecular Orbital QM Calculations

Richard Law, Group Leader, Computational Chemistry, Evotec (UK) Ltd.

FMO is one of multiple computational chemistry techniques that play a vital role in devising routes for structure-guided medicinal chemistry. FMO can help prioritize fragment hits for expansion, perform virtual fragment expansion and guide subsequent rounds of fragment-to-lead drug design.

4:20 Reception in the Exhibit Hall (Sponsorship Available)

5:20 Breakout Discussions in the Exhibit Hall

Concurrent problem solving breakout discussions, open to all attendees, speakers, sponsors, and exhibitors, provide a forum for discussing key issues and meeting potential collaborators. Plan to take part and explore these topics in-depth. Please pick a topic of your choice, find your table and join in.

Fragment-Based Screening

Daniel A. Erlanson, Ph.D., Carmot Therapeutics, Inc.

  • What screening techniques are best for finding fragments? How many orthogonal techniques are needed?
  • How much structural information is needed to advance fragments? Can fragments be advanced without knowing the structure of the co-complex?
  • What makes a good fragment – ligand efficiency, structure, novelty, chemical tractability, SAR?
  • At what point in a lead finding campaign should fragment-based lead discovery enter the picture – from the start of a program, or when all else fails?
  • Once fragments are identified, how can they be further elaborated – growing, merging, linking, library design, other?

Property-Based Design

Darren McKerrecher, Associate Director, Medicinal Chemistry & Project Leader, Cardiovascular & Gastrointestinal Innovative Medicines Unit, AstraZeneca

  • What do we mean by property-based design...which properties do we most need to control?
  • At what stage in a drug discovery program is property-based design most effective?
  • Does property-based design reduce attrition, or just identify failures faster?
  • How do we continue to allow ourselves the benefit of serendipity within a property-based design paradigm?
  • What are good examples of successful property-based design?

Allosteric Modulators: Opportunities and Challenges

Mark Ashwell, Ph.D., Vice President, Medicinal Chemistry, ArQule, Inc.

  • Identification & characterizing allosteric sites for drug discovery
  • Computational methods for predicting allosteric sites
  • What screening methods work well and why?
  • Are some protein classes more amenable than others?
  • What are the future prospects for the identification & optimization of allosteric modulators as drugs 

Kinase Drug Discovery

Jean Cui, Ph.D., Associate Research Fellow, Oncology Medicinal Chemistry, Pfizer Global R&D

  • Considerations for kinase selectivity: 
  • Assays for the evaluation of kinase selectivity
  • Design principles for kinase selectivity
  • Successful examples of highly selective kinase drugs
  • Drug-like properties of kinase inhibitors
  • Non-ATP competitive kinase inhibitors

6:20 Close of Day

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