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Crystal Edges    |    Notes of a Protein Crystallographer    |    Crystals and Life    |    Bernal's Picasso    |    A Sorcerer's Apprentice    |    Efficiency-Based Drug Discovery    |    AtlasCBS    |    Contact    |    Consulting
Welcome
Dr. Cele Abad-Zapatero

Friends, colleagues, collaborator and visitors,

Thank you for your interest in this website. I welcome you to a brief introduction to the content of this website.

It was with some trepidation that I decided to have a personal website that would condense in one place my professional activities as well as some of my extra-curricular projects and activities. Somehow, I thought that 2011 would be year to make this site accessible. Your feedback as to the effectiveness of this site would be greatly appreciated.

The headings and images of this site point to the different areas of my interests both professional and personal. From left to right these are: Crystal Edges (blog on themes broadly related to crystallography), Notes of a Protein Crystallographer (essays centered on Molecular Structure), Crystals and Life (Science Communication), Bernal's Picasso (drama of scientific discovery), The Sorcerer's Apprentice (lighter essays on drug-discovery), Efficiency-Based Drug Discovery (my vision for the future of drug-discovery), AtlasCBS (a server to map Chemico-Biological Space), Contact information and Consulting (Lecturing and consulting).

For further information, open the contact information tab and send me a brief e-mail to either my personal or my professional address. I would be more than pleased to establish a dialog with you from which I do hope that we can both benefit

Thank you again for your interest and I do look forward to hearing from you.

Cele

News & views

Participated in a Structure-Based Drug Design workshop/course at the Institute Pasteur de Montevideo (Montevideo, Uruguay, Nov. 3-8). This was an intensive drug discovery workshop in collaboration with Profs. P. Michels (University of Edinburg) and W. Hol (University of Washington, Seattle). The course was focused on novel methods and techniques for drug discovery with emphasis on Neglected Diseases. You can find more about the course and the Institute Pasteur de Montevideo here. There were lectures during an entire week , posters, and also practical sessions reviewing several computational techniques, among them 'docking techniques'. There was also a full practical session devoted to the use of the AtlasCBS webserver.
(Images courtesy of Prof. W. Hol, University of Washington, Seattle).

IPM Poster Session

IPM Practical

Presented two talks at 23rd International Congress of Crystallography in Montreal, Canada (IUCr2014), Aug. 5-12. The first one was related to the presentation of Crystallography in a dramatic context. I reviewed the work that I have been doing on my own (Play: Picasso Meets Crystallography) and later in collaboration with Jill Campbell and Greg Gerhard (play: Bernal's Picasso) to present the concepts and history of Crystallography in a dramatic content. Further details can be found in the 'Bernal's Picasso' tab of this website. More details can also be found on the blog: www.crystaledges.org.

The second was related to the presence of symmetry in Art forms and particularly in Rosewindows in Gothic Cathedrals. This presentation focused on the paper recently published in Acta Cryst vol. D70, published this past March. This is a theme that was mentioned before in this 'news and views' . The abstract of this presentation can also be presented in the www.crystaledges.org.

I will be happy to share more information if you are particularly interested.
Best wishes and enjoy the rest the summer.

There will be an upcoming paper in Future of Medicinal Chemistry (FMC), relating to the incorporation of the AtlasCBS and Ligand Efficiency framework into the StarDrop™ software (www.Optibrium.com). There have been quite a few publications in the field, particularly relating to the value of 'Ligand Efficiency Metrics' to guide drug discovery. Some of the papers are reviewed in the upcoming paper in FMC and perspectives for the future are presented.
Abad-Zapatero C, Champness EJ & Segall M. Alternative variables in drug discovery: promises and challenges. Future Med. Chem. 6(5), 577-593.

There is a pair of papers coming out in Acta Cryst D. One about the structure of PurC from S. pneumoniae with my colleagues at UIC: N. Wolf, M. Johnson and Prof. L. Fung. A second, more intriguing, will be an essay on the series 'Notes of a Protein Crystallographer' about the symmetry of the Rose Windows in Cathedrals and the meaning of symmetry. I'll provide details and links as soon as they come out.

I'll be in Cambridge, UK, Jan. 25-Feb. 4 working with my colleagues at Optibrium on the implementation of the AtlasCBS software in their StarDrop(TM) software package. I should be back in Chicago, Feb. 8 and at the UIC campus soon thereafter.

I will be in Paris, Jan. 20-24 for the events related to the commemoration of the International Year of Crystallography (IYCr2014), sponsored by the IUCr and UNESCO. This is to celebrate the 100th year anniversary of the unveiling of the very first crystallographic structure (NaCl) using X-rays by the Bragg's (W.H. and W.L Bragg) in Cambridge, UK in 1913. Consult the blog 'crystaledges.org' for more details.

Leaving the UIC campus for a month stay in Europe. Landing in Paris, Jan. 11, I'll be in Saarbrucken, Germany, giving a Workshop on Protein Crystallography and Structure-Based Drug Design in the laboratory of Prof. Rolf Hartmann, University of Saarlandes, Department of Drug Optimization.

Happy New Year and best wishes to you and your family, friends and colleagues for 2014 and beyond. See the last posting on the blog for a reflective poem entitled 'Season's Lament' about Christmas trees.

Returned to UIC after first successful workshop about the concepts and usage of the AtlasCBS concepts and tool at the Helmholtz Institute of Pharmaceutical Research in Saarbruecken, Germany (Sept. 30-Oct. 1).
The workshop was run in collaboration with the colleagues of Optibrium, Ltd (UK) that now offers the AtlasCBS application as an add-on to their software Stardrop(TM). Link

After the workshop, attended meeting in Getxo, Bilbao (Spain) in honor of Jorge Navaza (Grenoble, France), recognizing his contributions to the implementation of the Fast Rotation Function and other mathematical and computational tools in crystallography and electron microscopy. (See blog: Crystal Edges).

Currently at UIC. Blog 'Crystal Edges' inaugurated to commemorate the International Year of Crystallography in 2014 (IYCr2014). Please visit new leftmost tab 'Crystal Edges'.

Visiting professor at the University of Alcala de Henares (Madrid) in the Department of Pharmacology, sponsored by the Foundation Giner de los Rios to update, develop the AtlasCBS server and train students and medicinal chemistry professionals. Laboratory of Prof. F. Gago. Feb.-June.2013.

Recently published book: Ligand Efficiency Indices for Drug Discovery Towards an Atlas--Guided Paradigm See Flyer >>

Recent papers:

Published paper on humidity control in macromolecular crystallography
Oliete et al. Elastic and inelastic diffraction changes upon variation of the relative humidity environment of PurE crystals. Acta Cryst. (2013) D69, 194-212.

Recent book summarizing the concepts and ideas related to Ligand Efficiency Indices in Drug-Discovery: 'Ligand Efficiency Indices for Drug Discovery: Towards and Atlas-Guided Paradigm'

Read More about the recent article in El Pais.

Cortes-Cabrera, A., Morreale, A., Gago, F. and C. Abad-Zapatero. AtlasCBS: a web server to map and explore chemico-biological space. J. Comp. Aided Mol. Design. 2012. DOI 10.1007/s10822-012-9587-5. Read More

Contribution of indazolinone tautomers to kinase activity. Vasudevan A, Verzal MK, Villamil CI, Stewart KD, Abad-Zapatero C, Oie T, Djuric SW. Bioorg Med Chem Lett. 2012 Jul 15;22(14):4502-5.

Exploration of diverse hinge-binding scaffolds for selective Aurora kinase inhibitors. Ji Z, Dai Y, Abad-Zapatero C, Albert DH, Bouska JJ, Glaser KB, Marcotte PA, Soni NB, Magoc TJ, Stewart KD, Wei RQ, Davidsen SK, Michaelides MR. Bioorg Med Chem Lett. 2012 Jul 15;22(14):4528-31. Epub 2012 Jun 7.

Notes of a protein crystallographer: on the high-resolution structure of the PDB growth rate Abad-Zapatero, C. Acta Cryst. (2012). D68, 613-617

Article in El Pais commemorating the 40th anniversary of the PDB, at a meeting in Cold Spring Harbor Laboratory, Oct. 28-30, 2011.

AtlasCBS server beta-version available (see Tab).

Humidity control can compensate for the damage induced in protein crystals by alien solutions. C. Abad-Zapatero, R. Oliete, S. Rodriguez-Puente, J. Pous, L. Martinelli, M. E. Johnson and A. Guasch. Acta Crysta. (2011) F67, 1300-1308.

Discovery of potent and selective thienopyrimidine inhibitors of Aurora kinases William J. McClellan, Yujia Dai, Cele .Abad-Zapatero, Daniel H. Albert, Jennifer J. Bouska, Keith B. Glaser, Terry J. Magoc, Patrick A. Marcotte, Donald J. Osterling, Kent D. Stewart, Steven K. Davidsen, Michael R. Michaelides. Bioorganic & Medicinal Chemistry Letters 21 (2011) 5620–5624.

Crystallization and preliminary X-ray Characterization of the glpX-encoded class II fructose-1,6-bisphosphatase from Mycobacterium tuberculosis.S Gutka, H., S.G. Franzblau, F. Movahedzadeh and Cele Abad-Zapatero. (2011). Acta Cryst. Section F, F67, 710-173.

Ligand Efficiency Indices (LEIs): More than a Simple Efficiency Yardstick. (2011). Cele Abad-Zapatero & D. Blassi. Review in Molecular Informatics. 30(2-3), 122-132.

Time-Trajectories in Efficiency Maps as Effective Guides for Drug Discovery Efforts. (2011). Serge Christmann-Franck, Daniel Cravo and Cele Abad-Zapatero. Molecular Informatics. 30 (2-3), 137-144.

Retrospective Mapping of SAR Data for TTR Protein in Chemico-Biological Space Using Ligand Efficiency Indices as a Guide to Drug Discovery Strategies. (2011). Daniel Blasi, Gemma Arsequell, Gregori Valencia, Joan Nieto, Antoni Planas, Marta Pinto, Nuria B. Centeno, Cele Abad-Zapatero, Jordi Quintana. Molecular Informatics. 30 (2-3), 161-167.

Recent article about 4th generation synchrotons appeared in the electronic version of the Spanish Newspaper 'El País' Feb. 15, 2011.


Destellos brillantes y ultracortos iluminarán la nueva biología estructural. More...

Recent publication of the AtlasCBS concept in Drug Discovery Today.


Ligand Efficiency Indices for an effective mapping of Chemico-Biological Space: the concept of an atlas-like representation. (2010). Drug Discovery Today. 15: 804-811. C. Abad-Zapatero, O. Perišić, J. Wass, A. P. Bento, J. Overington, B. Al-Lazikani, M. E. Johnson.

A novel non-ATP site in Protein Kinases of the MAP group (an interesting paper of SBDD).


Discovery and Characterization of non-ATP site Inhibitors of the Mitogen Activated Protein (MAP) Kinases. Chemical Biology. (2010). K. M. Comess, C. Sun, C. Abad-Zapatero, D. Borhani, E. Goedken, M. Argiriardi, D. R. Groebe, R. J. Gum, Y. Jia, J. E. Clampit, D. L. Haasch, H. T. Smith, S. Wang, D. Song, M. L. Coen, T. E. Cloutier, H. Tang, X. Cheng, C. Quinn, B. Liu, Z. Xin, G. Liu, E. H. Fry, V. Stoll, T. I. Ng, D. Banach, D. Marcotte, D. J. Burns, P. J. Hajduk. American Chemical Society. Chemical Biology. in press. (available online).

Current affiliation (May 1-July 31, 2011):
Visiting Professorship at the Center Molecular Biology Severo Ochoa (CBMSO), Madrid, Spain, in the group of Bioinformatics of Dr. A. Morreale, in collaboration with Prof. F. Gago (University of Alcala de Henares, Madrid, Spain) to develop and implement the AtlasCBS server. Sponsored by the Spanish Ministry of Science and Technology.

PATENT ISSUED:
U.S. PATENT NO. 7,795,248. Issue date, Sept 14, 2010. Title: SUBSTITUTED 7,8-DIHYDRO-1H-PYRMIDO[4,5-B][1,4]DIAZEPIN-4-AMINES ARE NOVEL KINASE INHIBITORS. V. Gracias, C. Abad-Zapatero, Stevan W. Djuric et al. Novel protein kinase inhibitors.