Pharmaceutical Molecular Modeling Expert in Ligand-Based Design and Bioinformatics

Expertise

• Molecular modeler in ligand-based and structure-based design, including structural bioinformatics.
• Provide scientific content for the protein folding and 3D drug design modules.
• Establish criteria for compounds through CADD/NMR (Computer-Aided Design and Drafting/Nuclear Magnetic Resonance Spectroscopy).
• Pharmacophore modeling for muscarinic agonists that was developed through phase II clinical trials.

Experience

Independent Consultant, Molecular Modeling, 2006 - Present

MESA Analytics and Computing, Santa Fe, NM, Contributing Consultant

• Identified, evaluated, and recommended examples, and provided scientific content for the protein folding and 3D drug design modules in MESA's Cheminformatics virtual classroom project.

Pfizer Inc., (Warner-Lambert/Parke-Davis), Ann Arbor, MI, 1984 - 2005

Senior Research Associate and Associate Research Fellow, 1993 - 2005

• Therapeutic project support using ligand-based, structure-based, and cheminformatics approaches; early project assessment using structural bioinformatics analyses; incorporate crystallographic, biochemical, and thermodynamic data in project support; supervise interns and a postdoctoral fellow.
• Demonstrated a relationship between in vitro and in vivo assay data that provided the basis for the mechanistic rationale in the Lyrica NDA.
• Led a CADD/NMR (Computer-Aided Design and Drafting/Nuclear Magnetic Resonance Spectroscopy) collaboration that established criteria for including compounds in an NMR screening library and that developed strategies for following up fragment hits.
• Established guidelines for CADD support of GPCR(G Protein-Coupled Receptors) projects to appropriately allocate CADD resources with shared expectations with the project team.
• Inventoried methods used by Ann Arbor CADD that provided a reference for CADD members and a context for objectively assessing needs and redundancies.
• Led a team to develop a set of CADD demonstrations that are used to represent the research effort to visiting students, community leaders, and teachers.
• For a CNS project, provided a sound structural rationale for the observed metabolic stability of a chemical series, allowing a lead compound to be declared.
• Developed scripts for in Sybyl/Unity to perform scaffold hopping in the context of binding-site structure.
• Performed structural bioinformatics analyses that significantly improved the early strategy of novel enzyme targets.
• Applied series design techniques to the design of combinatorial arrays that resulted in active compounds.

Research Associate, 1990 - 1993

• Therapeutic project support using primarily ligand-based methods; database design and construction.
• Prepared expense justification for MACCS-3D, (Molecular ACCess System) designed and generated the 3-D structures for the corporate MACCS-3D database.

Senior Scientist, 1986 - 1990

• Therapeutic project support using primarily ligand-based methods; database design and construction; supervised contractors in scientific programming.
• Derived a pharmacophore model for muscarinic agonists that led to a novel core structure for CI-1017, which was developed through phase II clinical trials.

Scientist, 1984 - 1986

• Therapeutic project support using primarily ligand-based methods; supervised contractors in scientific programming.
• Identified the chemical series leading to clinical candidate CI-979.

Honors & Publications

Credentials

• Professional Grant Writing Workshop; The Grant Institute, Institute for Communication Improvement.

Tools

• Working in a wide range of molecular modeling software: Sybyl/Unity, SAS, GASP, GRID, GOLD, Rachel, Jaguar, Spartan, Catalyst, MOE, Biopendium, ClustalW/X, Look, Metasite, Quest; Extensive experience with Unix/Linux C-shell/awk/sed, PERL, SYBYL/UNITY, SAS scripting; Programming in FORTRAN, C.

Academic and Professional Affiliations

• American Association for the Advancement of Science
• American Chemical Society
• Alpha Chi Sigma Professional Chemistry Fraternity
• Sigma Xi Research Society
• Graduate Assistant, Dale Carnegie Course
• Professional Volunteer Corps; Membership Chair

Publications and Patents

• Author and Co-Author of publications in peer reviewed journals; Drug Discovery, Bioorganic & Medicinal Chemistry, and Journal of Medicinal Chemistry.
• Invited Speaker
• 3 patents pending
• 5 U.S. patents issued

Education

• Ph.D. Chemistry, University of California, Berkeley, CA
• B.S. Chemistry, University of New Hampshire, Durham, NH