JChem enters Formula 1 (and formula search enters JChem)

May 2011 Author: ()

This talk will detail the latest and future developments in the JChem server products: JChem Base, Cartridge, Web Services and Markush search. The new molecular formula search types will be described as well as the huge performance enhancements in R-group searching and various other news like improved substructure hit display. Markush searching introduces better support for combinatorial Markush structures (allowing thousands of R-group definitions), simple R-group queries and GUI improvements in Instant JChem. A quick glimpse will also be provided for ongoing developments including grid support, Markush search speedup and efficient drug-like filtering capabilities for Markush enumeration.