Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment. - Gaurao V. Dhoke; Christoph Loderer; Mehdi D. Davari; Marion Ansorge-Schumacher; Ulrich Schwaneberg; Marco Bocola (J. Comput. Aided Mol. Des., 2015)