Dr. Cele Abad-Zapatero
Dr. Cele Abad-Zapatero

Since my retirement from Abbott Laboratories, I have been pursuing scientific collaborations, lecturing and consulting agreements with various academic groups as well as computational drug-discovery groups in the Pharmaceutical Industry all over the world. The main focus of these presentations/collaborations is to introduce the use of Ligand Efficiency Indices (LEIs) in the drug-discovery work flow to use them as guides and possibly, in the near future, as robust optimization variables. The corresponding publications are noted in other tabs of this website.

If you are interested in consulting services, lecturing, training, academic collaborations or any combination, please contact me at the addresses given. I am able and eager to travel all over the world to promote methods and ideas that can improve drug discovery based on LEIs to make drug discovery more effective and efficient. I am also eager to explore other concepts that can enrich and expand the initial insights based on the wide notion of driving drug discovery by novel, objective, robust and effective variables related to LEIs in its more general meaning.

Cele abad-zapatero
Macromolecular crystallography.
Diffraction Pattern
Diffraction Pattern

A current CV can be sent upon request. Please, contact me.

Basic concepts and papers are presented in the Efficiency-Based Drug Discovery tab.

For Lectures, Seminars or training relating to the AtlasCBS server, contact me.

Protein crystallography is the most established and robust technique to map the atomic structures of the molecules that make life possible. I was trained as a protein crystallographer in graduate school and continue to pursue projects and publish actively in the field. Most recently in the area of improving the diffraction quality and extent of protein crystals (native) and crystals soaked in inhibitors or ligands. Consult papers in Acta Cryst. F (2011) (Abad-Zapatero et al.), and Acta Cryst D (2012) (Oliete et al.).

Consulting/lecture on the uses of Humidity control to optimize ligand/fragment soaking is also available.

Most recent papers are listed below for convenience.

Most relevant contacts, presentations, courses and collaborations.

Astex-Therapeutics. Cambridge Science Park. UK. Visit, presentation and panel discussion. Ligand Efficiency Indices for a more Effective Structure-Based Drug Discovery. October 20, 2009. Contact: Pamela Williams

EMBL-EBI. ChemoGenomics Data Resource at EBI: Integrating biology, chemistry and pharmacological data to facilitate drug discovery in translation research. Prof. Janet Thornton. EBI Director. Visiting scientist at the Hinxton, Wellcome Trust Campus, ChEMBL group for two months. Group Leader: John Overington. September-October, 2009. Ongoing collaboration to implement and test a server for AtlasCBS.

Galapagos-DPI. Sept. 21, 2007. Ligand Efficiency Indices as tools to analyze databases, target: ligand complexes and to effectively guide drug Discovery. Invited by Dr. J. Overrington. This was an early collaboration to explore the use of Ligand Efficiency Indices for drug discovery. The Galapagos database has now been made public with funding from the Wellcome Trust and is now being maintained, expanded and managed by the ChEMBL group at EBI. See above under EMBL-EBI.

Glaxo-Smith-Kline. Tres Cantos, Madrid. March, 18, 2010. Ligand Efficiency Indices for a more Effective Mapping of Chemico-Biological Space: the concept of an Atlas-like representation. Presentation. Contact: Luis D. Lavandera.

Intelligent Pharma, Barcelona, Spain: Initial discussion, Dec. 2010. Interest in further collaboration. Contact. Jascha Blobel and I. Belda. Barcelona. http://www.intelligentpharma.com/

Merck-Serono. Feb. 29, 2008. Efficiency Indices as tools to analyze databases, target: ligand complexes and to effectively guide drug Discovery. Invited by Dr. Wolfgang Sauer. Collaboration and consulting agreement to analyze proprietary data in terms of concepts based on Ligand Efficiency Indices. Contact: Serge Christmann-Franck. A joint paper has been accepted for publication in Molecular Informatics.'Time-Trajectories in Efficiency Maps as effective guides for Drug Discovery efforts' Serge Christmann-Franck, Daniel Cravo and Cele Abad-Zapatero (in press).

Novartis, Basel, Switzerland. Nov. 17-18, 2010. Ligand Efficiencies are more than just an Efficiency Yardstick. Presentation and panel discussion. Contact: Eric Valeur.

Parc Cientific Barcelona, Spain: Plataform of Drug Discovery (PDD, Dr. J. Quintana, Director) and Plataforma Automatizada de Cristal.lografia (PAC, Dr. A. Guasch, Director). Visiting Professorship (9 Months) sponsored by the AGAUR agency. The Project consists of a theoretical part related to Ligand Efficiency Indices (PDD) and an experimental part related to using Humidity Control of protein crystals to optimize diffraction data from target:ligand complexes.

Shirota Functional Foods (Reus, Catalunya, Spain). Dec. 2. 2010. Consultant in the area of Structural Biology and Protein Crystallography.

Sunset Molecular Discovery LLC. Dr. T. Oprea. Use of WOMBAT databases to validate the use of Efficiency Indices in directing drug discovery. Courtesy access to the WOMBAT database.

University of Barcelona. Graduate course in Structure-Based Drug Design. Yearly course Feb.-March, since 2008. A graduate course covering the basic principles of macromolecular crystallography as it applies to Structure-Based Drug Design. 20 lectures course plus 3-4 (2 hour) practical sessions, in collaboration with the Plataform Automatizada de Crystal.lografia (see above).

University of Manchester, Dr. Lydia Tabernero, Lecturer. Structure-based drug discovery against M. tuberculosis MptpB: a novel strategy. Three year award (beginning Spring 2008) with Medical Research Council (MRC). Collaboration between Dr. Tabernero, Center for Pharmaceutical Biotechnology (UIC) and Prof. Scott Franzblau (Center for Tuberculosis Research (UIC). Ongoing collaboration on anti-tuberculosis targets.

Universidad de Alcala de Henares, Madrid, Spain (Prof. F. Gago) and Centro de Biologia Molecular Servero Ochoa (CBMSO), Madrid, Spain (Dr. A. Morreale). On going collaboration to implement a server for AtlasCBS.

YourEncore: Registered expert, since retirement from Abbott Laboratories. Proprietary projects ongoing since April, 16. 2008.