AtlasCBS is a novel concept to guide the drug discovery process. The idea and the mathematical background were published in 2010 (see below).
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: AtlasCBS: a web server to map and explore chemico-biological space.
The original application was available at the AtlasCBS EBI user site at https://www.ebi.ac.uk/chembl/atlascbs/intro.jsp
The most current version is now available at the AtlasCBS site at the Institute Pasteur in Montevideo, Uruguay at https://intra.pasteur.uy/atlascbs/intro.jsp)
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, Cele.
Further details of this concept and of the algebraic definitions of Ligand Efficiency Indices used to display the content of Chemico-Biological-Space in this representation can be found in ‘Efficiency-Based Drug Discovery.’