ChemMedChem 2024, 19, e202400171
The science and art of structure-based virtual screening
ACS Med Chem Lett 2024, 15, 436
Kinetic modeling of PROTAC‐induced protein degradation
ChemMedChem 2023, 18, e202300530
Kinetic modelling of the P-glycoprotein mediated efflux with a large-scale matched molecular pair analysis
Eur J Med Chem 2023, 261, 115830
Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification
J Cheminform 2023, 15, 75
The role of allylic strain for conformational control in medicinal chemistry
J Med Chem 2023, 66, 12, 7730
Modulating conformational preferences by allylic strain toward improved physical properties and binding interactions
ACS Omega 2022, 7, 9080
Impact of PROTAC linker plasticity on the solution conformations and dissociation of the ternary complex
J Chem Inf Model 2022, 62, 340
Siamese recurrent neural network with a self-attention mechanism for bioactivity prediction
ACS Omega 2021, 6, 11086
Discovery of USP7 small-molecule allosteric inhibitors
Bioorg Med Chem Lett 2020, 30, 127471
Understanding the mechanism of action of pyrrolo [3, 2-b] quinoxaline-derivatives as kinase inhibitors
RSC Med Chem 2020, 11, 665
Enhancing the atypical esterase promiscuity of the γ-lactamase Sspg from Sulfolobus solfataricus by substrate screening
Appl Microbiol Biotechnol 2019, 103, 4077
Enriching screening libraries with bioactive fragment space
Bioorg Med Chem Lett 2016, 26, 3594
The “gatekeeper” residue influences the mode of binding of acetyl indoles to bromodomains
J Med Chem 2016, 59, 3087
Three stories on Eph kinase inhibitors: From in silico discovery to in vivo validation
Eur J Med Chem 2016, 112, 347
Rational design of coumarin derivatives as CK2 inhibitors by improving the interaction with the hinge region
Mol Inf 2016, 35, 15
Identification and regulation of the catalytic promiscuity of (−)-γ-lactamase from Microbacterium hydrocarbonoxydans
Appl Microbiol Biotechnol 2015, 99, 7559
Current kinase inhibitors cover a tiny fraction of fragment space
Bioorg Med Chem Lett 2015, 25, 2372
Structural analysis of the binding of type I, I1/2, and II inhibitors to Eph tyrosine kinases
ACS Med Chem Lett 2015, 6, 79
Molecular dynamics in drug design
Eur J Med Chem 2015, 91, 4
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
Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking
Bioorg Med Chem Lett 2014, 24, 2493
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
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
Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics simulations
ACS Med Chem Lett 2012, 3, 834
Discovery of tyrosine kinase inhibitors by docking into an inactive kinase conformation generated by molecular dynamics
ChemMedChem 2012, 7, 1983
Hydrogen bonding penalty upon ligand binding
PLoS One 2011, 6, e19923