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
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
I will be in Paris, Jan. 20-24 for the events related to the
commemoration of the International Year of Crystallography (IYCr2014),
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
'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 >>
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,
Bioorg Med Chem Lett. 2012 Jul 15;22(14):4502-5.
Exploration of diverse hinge-binding scaffolds for selective Aurora
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
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.
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.