JChem enters Formula 1 (and formula search enters JChem)

presentation · 9 years ago
by Szabolcs Csepregi (ChemAxon)
JChem Cartridge Markush search Markush enumeration JChem Base JChem Web Services

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.