Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment.
Gaurao V. DhokeChristoph LodererMehdi D. DavariMarion Ansorge-SchumacherUlrich SchwanebergMarco BocolaPublished in: J. Comput. Aided Mol. Des. (2015)