Computer automated structure evaluation of quinolone antibacterial agents.
The Computer Automated Structure Evaluation (CASE) program was used to study a series of quinolone antibacterial agents for which experimental data pertaining to DNA gyrase inhibition as well as MICs against several strains of gram-positive and gram-negative bacteria are available. The result of the analysis was the automatic generation of molecular fragments relevant to the respective biological endpoints. The potential significance of these major activating-inactivating fragments to the biological activity is discussed.
Klopman
G
G
Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106.
Macina
O T
OT
Levinson
M E
ME
Rosenkranz
H S
HS
D000900:Anti-Bacterial Agents / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects*; D011804:Quinolines / Q000494:pharmacology*; D012984:Software; D013329:Structure-Activity Relationship; D059005:Topoisomerase II Inhibitors
D000900:Anti-Bacterial Agents; D011804:Quinolines; D059005:Topoisomerase II Inhibitors