Molecular Framework Analysis of the Generated Database GDB-13s
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01107
Abstract: The generated databases (GDBs) list billions of possible molecules from systematic enumeration following simple rules of chemical stability and synthetic feasibility. To assess the originality of GDB molecules, we compared their Bemis and Murcko molecular… read more here.
Keywords: database; gdb; molecular framework; framework analysis ... See more keywords
Fragment Database FDB-17
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.7b00020
Abstract: To better understand chemical space we recently enumerated the database GDB-17 containing 166.4 billion possible molecules up to 17 atoms of C, N, O, S and halogen following the simple rules of chemical stability and… read more here.
Keywords: database fdb; gdb; fragment database; database ... See more keywords