AtlasCBS: Atlas of Chemico-Biological Space
AtlasCBS is a novel concept to guide the drug discovery process.
The idea and the mathematical background were published in 2010
The algebraic framework is based on two complementary ligand efficiency
indices (LEIs): BEI-like based on affinity per size, and SEI-like based
on polarity. These two variables are plotted in a Cartesian plane
This simple change in variables permits to examine at a
glance the combination of three variables, namely, affinity, size and
polarity and assess the efficiency of the compounds towards their target.
Examples and further details are given in a recently published paper:
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.
Recently published book: See Flyer 'Ligand Efficiency Indices for Drug Discovery:
Towards and Atlas-Guided Paradigm'
The application is at:
AtlasCBS EBI user site:
My colleagues (A. Cortes-Cabrera, A. Morreale, F. Gago) and I
encourage you to use the application and send us your comments
and suggestions about problems that you might encounter and ideas
for further improvements.
We look forward to hearing from you.
Thank you so much,