Peer-reviewed articles | |
2021 | |
49 | Analyzing kinase similarity in small molecule and protein structural space to explore the limits of multi-target screening. Molecules 2021, 26, 629. [pdf] |
2020 | |
48 | Structure-based Discovery of Novel Ligands for the Orexin 2 Receptor. J. Med. Chem. 2020, 63, 11045-11053. [pdf] |
47 | Structure-based development of a subtype-selective orexin 1 receptor antagonist. Proc. Natl. Acad. Sci. U.S.A. 2020, 117, 18059-18067. [pdf] |
46 | GPCRmd uncovers the dynamics of the 3D-GPCRome. Nat. Methods 2020, 17, 777-787. [pdf] |
45 |
The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling. ACS Pharmacol. Transl. Sci. 2020, 3, 361-370. [pdf] [perspective] |
44 |
A Focus on Unusual ECL2 Interactions Yields β2-adrenergic Receptor Antagonists with Unprecedented Scaffolds. ChemMedChem 2020, 15, 882-890. [pdf] |
43 |
A Taxicab geometry quantification system to evaluate the performance of in silico methods: a case study on adenosine receptors ligands. J. Comput. Aided Mol. Des. 2020, 34, 697-707. [pdf] |
2019 | |
42 |
Comparative docking to distinct G protein-coupled receptor conformations exclusively yields ligands with agonist efficacy. Mol. Pharmacol. 2019, 96, 851-861. [pdf] |
41 |
Interrogating dense ligand chemical space with a forward-synthetic library. Proc. Natl. Acad. Sci. U.S.A. 2019, 116, 11496-11501. [pdf] |
40 |
Direct targeting of Gαq and Gα11 oncoproteins in cancer cells. Sci. Signal. 2019, 12, eaau5948. [pdf] ![]() |
39 |
Virtual Compound Libraries in Computer-Assisted Drug Discovery. J. Chem. Inf. Model. 2019, 59, 644-651. [pdf][perspective] |
2018 | |
38 |
Nanobody-enabled reverse pharmacology on GPCRs. Angew. Chem. Int. Ed. 2018, 57, 5292-5295. [pdf] [Comment @ In the pipeline] |
37 |
Binding-site compatible fragment growing applied to the design of β2-adrenergic receptor ligands. J. Med. Chem. 2018, 61, 1118-1129. [pdf] [Comment @ Practical Fragments] |
2017 | |
36 |
The allosteric site regulates the voltage sensitivity of muscarinic receptors. Cell Signal. 2017, 42, 114-126. [pdf] |
35 |
Identification and in silico structural analysis of Gallus gallus Protein Arginine Methyltransferase 4 (PRMT4). FEBS Open Bio 2017, 7, 1909-1923. [pdf] |
34 |
An open source pharma roadmap. PLOS Med 2017, 14, e1002276. [pdf][essay] |
33 |
Similarity- and substructure-based development of β2-adrenergic receptor ligands based on unusual scaffolds. ACS Med. Chem. Lett. 2017, 8, 481-485. [pdf] |
32 |
PrenDB: A Substrate Prediction Database to Enable Biocatalytic Use of Prenyltransferases. J. Biol. Chem. 2017, 292, 4003-4021. [pdf] |
2016 | |
31 |
GPCRdb: The G protein-coupled receptor database - An introduction. Br. J. Pharmacol. 2016, 173, 2195-2207. [pdf][review] |
30 |
Structure-based virtual screening for dopamine D2 receptor ligands as potential antipsychotics. ChemMedChem 2016, 11, 718-729. [pdf] |
29 |
Three stories on Eph kinase inhibitors: from in silico discovery to in vivo validation. Eur. J. Med. Chem. 2016, 112, 347-366. [pdf][review] |
28 |
Drugging specific conformational states of GPCRs: challenges and opportunities for computational chemistry. Drug Discov. Today 2016, 21, 625-631. [pdf][review] |
2015 | |
27 |
The quorum-sensing regulator ComA from Bacillus subtilis activates transcription using topologically distinct DNA motifs. Nucleic Acids Res. 2015, 44, 2160-2172. [pdf] |
26 |
The mode of agonist binding to a G protein-coupled receptor switches the
effect that voltage changes have on signaling. Sci. Signal. 2015, 8, ra110. [pdf] [podcast] |
25 |
SCUBIDOO: A Large yet Screenable and Easily Searchable Database
of Computationally Created Chemical Compounds Optimized toward
High Likelihood of Synthetic Tractability. J. Chem. Inf. Model. 2015, 55, 1824-1835. [pdf] ![]() |
24 |
Fragment-based similarity searching with infinite color space. J. Comput. Chem. 2015, 36, 1597-1608. [pdf] |
23 |
Tryptophan C5-, C6- and C7-Prenylating Enzymes Displaying a Preference for C-6 of the Indole Ring in the Presence of Unnatural Dimethylallyl Diphosphate Analogues. Adv. Synth. Catal. 2015, 357, 975-986. [pdf] |
22 |
Crystal structure of the human OX2 orexin receptor bound to the insomnia drug suvorexant. Nature 2015, 519, 247-250. [pdf] [press release] [news item @ derstandard.at] ![]() |
21 |
Identifying Modulators of CXC Receptors 3 and 4 with Tailored Selectivity using Multi-Target Docking. ACS Chem. Biol. 2015, 10, 715-724. [pdf] |
2014 | |
20 |
Functional Annotation and Structural Characterization of a Novel Lactonase Hydrolyzing D-Xylono-1,4-lactone-5-phosphate and L-Arabino-1,4-lactone-5-phosphate. Biochemistry 2014, 53, 4727-4738. [pdf] |
2013 | |
19 | Structure of Active Coagulation Factor XIII Triggered by Calcium Binding: Basis for the Design of Next-Generation Anticoagulants. Angew. Chem. Int. Ed. 2013, 52, 11930-11934. [pdf] |
18 | Computergestützte Entwicklung selektiver Liganden G Protein-gekoppelter Rezeptoren. Dtsch. Med. Wochenschr. 2013, 138, 2260-2264. [pdf] [review] |
17 | Structural and functional characterization of
a phosphatase domain within yeast general transcription
factor TFIIIC. J. Biol. Chem. 2013, 288, 15110-15120. [pdf] |
2012 | |
16 | Limits of ligand selectivity from docking to models: In silico screening for A1 adenosine
receptor antagonists. PLOS ONE 2012, 7, e49910. [pdf] |
15 | Structure-based function discovery of an enzyme for the hydrolysis of
phosphorylated sugar lactones. Biochemistry 2012, 51, 1762-1773. [pdf] |
2011 | |
14 | The Golden Age of GPCR Structural Biology: Any Impact on Drug Design? Angew. Chem. Int. Ed. 2011, 50, 11573-11575. [comment] [pdf] |
2010 | |
13 | The hunt for 8-Oxoguanine Deaminase. J. Am. Chem. Soc. 2010, 132, 1762-1763. [pdf] ![]() |
12 | Structure, mechanism, and substrate profile for Sco3058: the closest bacterial homologue to Human Renal Dipeptidase. Biochemistry 2010, 49, 611-622. [pdf] |
2009 | |
11 | Docking & chemoinformatic screens for new ligands and targets. Curr. Op. Biotech. 2009, 20, 429-436. [review] [pdf] |
10 | Docking screens: right for the right reasons? Curr. Top. Med. Chem. 2009, 9, 755-770. [review] [pdf] |
9 | Structure-based discovery of β2-adrenergic receptor ligands. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 6843-6848. [pdf] [sup] [Comment @ Curious Wavefunction] The x-ray structure of compound 1 described in this paper has been solved by Wacker et al., and our predicted pose corresponds to the crystallographic one within 0.9 Å RMSD! |
8 | Functional annotation and three-dimensional structure of Dr0930 from Deinococcus radiodurans: a close relative of Phosphotriesterase in the Amidohydrolase Superfamily. Biochemistry 2009, 48, 2237-2247. [pdf] [sup] |
2008 | |
7 | A double-headed Cathepsin B inhibitor devoid of warhead. Prot. Sci. 2008, 17, 2145-2155. [pdf] [sup] |
6 | Structure-based tailoring of compound libraries for high-throughput screening:
Discovery of novel EphB4 kinase inhibitors. Proteins: Struct. Funct. Bioinf. 2008, 73, 11-18. [pdf] [sup] |
5 | Discovery of kinase inhibitors by high-throughput docking and scoring based on a transferable linear
interaction energy model. J. Med. Chem. 2008, 51, 1179-1188. [pdf] [sup] |
2006 | |
4 | Automatic and efficient decomposition of two-dimensional structures of
small molecules for fragment-based high-throughput docking. J. Med. Chem. 2006, 49, 7384-7392. [pdf] |
3 | In silico discovery of β-secretase inhibitors. J. Am. Chem. Soc. 2006, 128, 5436-5443. [pdf] [sup] |
2005 | |
2 | Discovery of cell-permeable nonpeptide inhibitors of
β-secretase. J. Med. Chem. 2005, 48, 5108-5111. [pdf] [sup] |
2004 | |
1 | Automated docking of highly flexible ligands by genetic algorithms:
A critical assessment. J. Comput. Chem. 2004, 25, 412-422. [pdf] |
†these authors contributed equally. *co-corresponding authors. | |
Book chapters | |
B2 | Fragment-based High-throughput Docking and Library Tailoring. In: Rachelle J. Bienstock (Ed.) Library Design, Search Methods and Applications of Fragment-Based Drug Design. ACS Books, 2011, 131-147. [pdf] |
B1 | Fragment-based high-throughput docking. In: Juan Alvarez and Brian K. Shoichet (Eds.) Virtual Screening. CRC Press, 2005, 349-378. [pdf] |
Other writings | |
W2 | The 15 things that surprised me most when I started out as an independent group leader. J. Postdoc. Aff. 2012, 2, 30-34. [pdf] |
W1 | Explicit and implicit barriers to the international mobility of scientists. J. Postdoc. Aff. 2011, 1, 46-48. [pdf] |