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Enriching screening libraries with bioactive fragment space

Bioorg Med Chem Lett 2016, online.

The “gatekeeper” residue influences the mode of binding of acetyl indoles to bromodomains

J Med Chem 2016, 59, 3087-97.

Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation

Eur J Med Chem 2016, 112, 347-366.

Rational design of coumarin derivatives as CK2 inhibitors by improving the interaction with the hinge region

Mol Inf 2016, 35, 15-18.

Identification and regulation of the catalytic promiscuity of (−)-γ-lactamase from Microbacterium hydrocarbonoxydans

Appl Microbiol Biotechnol 2015, 99, 7559-68.

Current kinase inhibitors cover a tiny fraction of fragment space

Bioorg Med Chem Lett 2015, 25, 2372-76.

Structural analysis of the binding of type I, I1/2, and II inhibitors to Eph tyrosine kinases

ACS Med Chem Lett 2015, 6, 79-83.

Molecular dynamics in drug design

Eur J Med Chem 2015, 91, 4-14.

Pyrrolo[3,2-b]quinoxaline derivatives as types I1/2 and II Eph tyrosine kinase inhibitors: structure-based design, synthesis, and in vivo validation

J Med Chem 2014, 57, 6834-44.

Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking

Bioorg Med Chem Lett 2014, 24, 2493-96.

Discovery of dual ZAP70 and Syk kinases inhibitors by docking into a rare C-helix-out conformation of Syk

Bioorg Med Chem Lett 2014, 24, 1523-27.

Discovery of ZAP70 inhibitors by high-throughput docking into a conformation of the kinase domain generated by molecular dynamics

Bioorg Med Chem Lett 2013, 23, 5721-26.

Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics simulations

ACS Med Chem Lett 2012, 3, 834-8.

Discovery of tyrosine kinase inhibitors by docking into an inactive kinase conformation generated by molecular dynamics

ChemMedChem 2012, 7, 1983-90.

Hydrogen bonding penalty upon ligand binding

PLoS One 2011, 6, e19923.