We are pleased to announce the release of ChEMBL_26 This version of the database, prepared on 10/01/2020 contains: 2,425,876 compound records 1,950,765 compounds (of which 1,940,733 have mol files) 15,996,368 activities 1,221,311 assays 13,377 targets 76,076 documents You can query the ChEMBL 26 data online via the ChEMBL Interface and you can also download the data from the ChEMBL FTP site . Please see ChEMBL_26 release notes for full details of all changes in this release. Changes since the last release: * Deposited Data Sets: CO-ADD antimicrobial screening data: Two new data sets have been included from the Community for Open Access Drug Discovery (CO-ADD). These data sets are screening of the NIH NCI Natural Product Set III in the CO-ADD assays (src_id = 40, Document ChEMBL_ID = CHEMBL4296183, DOI = 10.6019/CHEMBL4296183) and screening of the NIH NCI Diversity Set V in the CO-ADD assays (src_id = 40, Document ChEMBL_ID = CHEMBL4296182, DOI = 10.601
Comments
Lots of code inside the book
CHF
http://www.dotmatics.com/products_vortex.jsp
http://www.chemaxon.com/products/instant-jchem/
http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/managing_data/widgets/VizWidgets.html
It is however Java based, so it does not run completely native on a Mac (well as native as it does on windows machines).
For point and click PCA & Co, you might want to check out AnalyzerPro