AnalogExplorer and AnalogExplorer2

AnalogExplorer is a computational method for the organization and graphical analysis of analog series from medicinal chemistry (see Zhang B, Hu Y & Bajorath J. AnalogExplorer - a new method for graphical analysis of analog series and associated structure-activity relationship information. J. Med. Chem. 2014, 57, 9184-9194). AnalogExplorer2, the second generation program, explicitly takes stereochemical information during graphical analysis into account. The following tools and data sets are deposited. Three executable files of the original AnalogExplorer program are provided for different applications including the analysis of multiple analog series from a given compound set, analysis of an individual series, and selectivity analysis. With the exception of the OpenEye OEChem library (OpenEye Scientific Software; http://www.eyesopen.com/), for which a license is required, jar files of external libraries are also provided. In addition, all compound sets analyzed in the original publication of AnalogExplorer are deposited. These compound sets were taken from ChEMBL version 18 (https://www.ebi.ac.uk/chembl/). Furthermore, three executable files are provided for AnalogExplorer2 (for multiple analog series, individual series, and selectivity analysis) as well as exemplary compound sets taken from ChEMBL version 20. The usage of the programs is detailed in the “README.pdf”.