Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment

Dordrecht [u.a.] / Springer Science + Business Media B.V (2015) [Journal Article]

Journal of computer aided molecular design
Volume: 29
Issue: 11
Page(s): 1057-1069


Selected Authors

Dhoke, Gaurao V.
Loderer, Christoph
Davari, Mehdi D.
Ansorge-Schumacher, Marion B.
Schwaneberg, Ulrich

Other Authors

Bocola, Marco