The year of chemistry with JChem - formula search, unique structures, Markush, speed ups and more

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 similarity hit display, new stereo types support, jcunique application, etc. Markush searching introduces better support for combinatorial Markush structures (allowing thousands of R‐group definitions), new query features including R‐group queries, translation options, atom properties and GUI improvements in Instant JChem. The new Markush Viewer application allows a static, but effective overview and navigation of Markush structures. A quick glimpse will also be provided for ongoing developments including grid support, Markush search and enumeration speedups and efficient drug‐like filtering capabilities for Markush enumeration.

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