We are pleased to announce the release of ChEMBL 30. This version of the database, prepared on 22/02/2022 contains: 2,786,911 compound records 2,157,379 compounds (of which 2,136,187 have mol files) 19,286,751 activities 1,458,215 assays 14,855 targets 84,092 documents Data can be downloaded from the ChEMBL FTP site: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_30/ Please see ChEMBL_30 release notes for full details of all changes in this release: https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_30/chembl_30_release_notes.txt New Deposited Datasets EUbOPEN Chemogenomic Library (src_id = 55, ChEMBL Document ID CHEMBL4689842): The EUbOPEN consortium is an Innovative Medicines Initiative (IMI) funded project to enable and unlock biology in the open. The aims of the project are to assemble an open access chemogenomic library comprising about 5,000 well annotated compounds covering roughly 1,000 different proteins, to synthesize at least
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