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Structural basis of conformational dynamics in the PROTAC-induced protein degradation

ChemMedChem 2024, 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