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- Rebecca Wade
Group Leader, Molecular and Cellular Modeling Group, EML Research, Heidelberg
SEEK ID: https://fairdomhub.org/people/55
Location:
Germany
Expertise: computational structural biology, protein interactions, molecular modeling, molecular simulation
Tools: molecular modeling and simulation, PIPSA, SYCAMORE
ORCID: Not specified
Related items
- Projects (2)
- Institutions (1)
- Investigations (1)
- Studies (2)
- Assays (8)
- Data files (31)
- Models (1)
- SOPs (5)
- Publications (9)
- Presentations (1)
The New Medicines for Trypanosomatidic Infections - NMTrypI project aimed at obtaining new candidate drugs against Trypanosomatidic infections with appropriate efficiency from the lead phase to the final preclinical phase that are more accessible to patients.
Programme: Drug development for neglected parasitic diseases
Public web page: https://fp7-nmtrypi.eu/
Start date: 1st Feb 2014
End date: 31st Jan 2017
Comparative Systems Biology: Lactic Acid Bacteria
Programme: SysMO
Public web page: http://www.sysmo.net/index.php?index=57
Multidisciplinary development of selective anti-parasitic multi-target inhibitors of PTR1/DHFR based on a pteridine scaffold.
Snapshots: No snapshots
Studies: Docking to PTR1 and DHFR targets and off-targets, In silico property and correlation analysis
Assays: Compound library preparation, Correlation analysis between PTR1 and DHFR activities and anti-parasitic..., Correlation analysis between predicted ADMET properties and anti-parasit..., Docking receptor preparation, In silico ADMET data prediction, Induced-fit docking studies, PAINS filtering, Rigid-body docking studies
Computational prediction of physicochemical and advanced descriptors related to ADME-Tox and PAINS assessment. Potential correlations of the computed descriptors with experimentally determined anti-parasitic activities and correlations between experimentally determined levels of target protein inhibition (PTR1, DHFR) with the anti-parasitic activity were also studied.
Person responsible: Ina Poehner
Snapshots: No snapshots
Rigid-body docking studies and induced-fit docking studies of pteridine-based compounds to the target proteins TbPTR1, TbDHFR, LmPTR1, LmDHFR and the off-target hDHFR. For both PTR1 variants and human DHFR, conserved structural water sets were considered. Preparations of compound libraries and docking receptors are also covered.
Person responsible: Ina Poehner
Snapshots: No snapshots
Docking results of pteridine-based compounds in different target PTR1 and DHFR receptors and the off-target human DHFR when treating ligands as flexible and the protein receptors as a rigid-body.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: Docking to PTR1 and DHFR targets and off-targets
Organisms: Leishmania major, Trypanosoma brucei
Models: No Models
SOPs: Rigid-body XP docking with Glide
Data files: PDB files of pteridine docking results in LmDHF..., PDB files of pteridine docking results in LmPTR..., PDB files of pteridine docking results in LmPTR..., PDB files of pteridine docking results in TbDHF..., PDB files of pteridine docking results in TbPTR..., PDB files of pteridine docking results in TbPTR..., PDB files of pteridine docking results in hDHFR..., PDB files of pteridine docking results in hDHFR...
Docking results of pteridine-based compounds in different target PTR1 and DHFR receptors and the off-target human DHFR when using an induced fit docking routine with an initial crude ligand placement step, subsequent receptor optimization in response to ligand binding and another docking step into the optimized receptor.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: Docking to PTR1 and DHFR targets and off-targets
Organisms: Leishmania major, Trypanosoma brucei
Models: No Models
SOPs: Induced fit docking with Glide and Prime as par...
Data files: PDB files of induced fit docking results for se..., PDB files of induced fit docking results for se..., PDB files of induced fit docking results for se..., PDB files of induced fit docking results for se..., PDB files of induced fit docking results for th..., PDB files of induced fit docking results for th..., PDB files of induced fit docking results for th..., PDB files of induced fit docking results for th...
Computational prediction of physicochemical and advanced descriptors related to ADME-Tox.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: In silico property and correlation analysis
Organisms: No organisms
Models: No Models
SOPs: ADMET-property prediction SOP with QikProp
Data files: QikProp data for merged series compounds, QikProp data for pteridine in silico library, QikProp data for reference pteridines and N10-,...
Assessment of possible linear correlations between predicted ADMET descriptors from QikProp (Schrödinger, LLC, New York, NY) runs and experimentally determined activities against T. brucei brucei bloodstream forms with the help of a Python script.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: In silico property and correlation analysis
Organisms: No organisms
Models: No Models
SOPs: No SOPs
Data files: Python module for calculating pairwise correlat...
Assessment of the possible multiple correlation between experimentally determined TbPTR1 and TbDHFR inhibition values and corresponding anti-parasitic activities against T. brucei brucei bloodstream forms using a Python script.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: In silico property and correlation analysis
Organisms: No organisms
Models: No Models
SOPs: No SOPs
Data files: Python module for calculating trivariate statis...
In silico check and filtering for potential Pan-assay interference compounds.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: In silico property and correlation analysis
Organisms: No organisms
Models: No Models
SOPs: No SOPs
Data files: FAF-Drugs4 PAINS filtering results and addition...
Compound data, library construction schemes and preparation routine for small drug-like molecules as ligands in docking and for further analysis.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: Docking to PTR1 and DHFR targets and off-targets
Organisms: No organisms
Models: No Models
SOPs: Ligand 3D structure preparation SOP
Data files: Fragments used for construction of the in silic..., SDF files of protonated pteridine compounds, SMILES strings for resynthesized and newly desi...
Prepared target (parasite PTR1, DHFR) and off-target (human DHFR) protein receptors for docking studies, in part with conserved structural water sets, and the corresponding preparation routine.
Investigation: Pteridines as anti-kinetoplastid folate-pathway...
Study: Docking to PTR1 and DHFR targets and off-targets
Organisms: Leishmania major, Trypanosoma brucei
Models: No Models
SOPs: Protein receptor preparation SOP for docking
Data files: LmDHFR docking receptor without water molecules, LmPTR1 docking receptor with conserved structur..., LmPTR1 docking receptor without water molecules, TbDHFR docking receptor without water molecules, TbPTR1 docking receptor with conserved structur..., TbPTR1 docking receptor without water molecules, hDHFR docking receptor with conserved structura..., hDHFR docking receptor without water
Zip-archive with induced fit docking results for reference compounds methotrexate, 1 and 2 as well as the N10-modified compound 4 in their neutral and N1-protonated variants and the N10-modified compound 3 and Tail-modified compounds 14, 16, 17 and 26 in neutral form as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The LmPTR1 receptor was based on PDB-ID 1e92 without additional water molecules. Docking results were obtained by Induced Fit
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Zip-archive with induced fit docking results for reference compounds methotrexate and 1 as well as the N10-modified compounds 3 and 4 in their neutral and N1-protonated variants and the N10-modified compound 9 and merged-series compound 19 in neutral form as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The TbPTR1 receptor was based on PDB-ID 2x9g with explicit conserved structural water molecules. Docking results were obtained by Induced
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Zip-archive with induced fit docking results for reference compounds methotrexate and 1 as well as the N10-modified compounds 3 and 4 in their neutral and N1-protonated variants and the PABA-modified compound 27 in neutral form as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The TbPTR1 receptor was based on PDB-ID 2x9g without additional water molecules. Docking results were obtained by Induced Fit docking with Schrödinger Glide and Prime
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the LmPTR1 receptor based on PDB-ID 1e92 with explicit conserved structural water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Rigid-body docking studies
Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the LmPTR1 receptor based on PDB-ID 1e92 without explicit water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Rigid-body docking studies
Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the TbDHFR receptor based on PDB-ID 3rg9 without explicit water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Rigid-body docking studies
Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the TbPTR1 receptor based on PDB-ID 2x9g with explicit conserved structural water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Rigid-body docking studies
Zip-archive with results for reference and all designed pteridines in their neutral and N1-protonated variant as multi-model PDB files, ordered as ranked by Glide docking scores, in the TbPTR1 receptor based on PDB-ID 2x9g without explicit water molecules. Docking results obtained by rigid-body XP docking with Schrödinger Glide (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Glide v6.9). For further details and naming conventions also refer to the README file.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Rigid-body docking studies
Zip-archive with induced fit docking results for methotrexate in its neutral and N1-protonated variant as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The hDHFR receptor was based on PDB-ID 1u72 with explicit conserved structural water molecules. Docking results were obtained by Induced Fit docking with Schrödinger Glide and Prime in the Induced Fit docking workflow (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Induced
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Zip-archive with induced fit docking results for methotrexate in its neutral and N1-protonated variant as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The hDHFR receptor was based on PDB-ID 1u72 without additional water molecules. Docking results were obtained by Induced Fit docking with Schrödinger Glide and Prime in the Induced Fit docking workflow (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Induced Fit Docking
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Zip-archive with induced fit docking results for methotrexate in its neutral and N1-protonated variant as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The LmDHFR receptor was based on a published homology model of LmDHFR (Panecka-Hofman et al. (2017) Biochim Biophys Acta Gen Subj. 1861(12), 3215-3230. DOI: 10.1016/j.bbagen.2017.09.012) without additional water molecules. Docking results were obtained by Induced Fit docking with Schrödinger
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Zip-archive with induced fit docking results for methotrexate in its neutral and N1-protonated variant as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The TbDHFR receptor was based on PDB-ID 3rg9 without additional water molecules. Docking results were obtained by Induced Fit docking with Schrödinger Glide and Prime in the Induced Fit docking workflow (Schrödinger, LLC, New York, NY, Schrödinger Release 2015-4, 2015, Induced Fit Docking
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Zip-archive with induced fit docking results for reference compounds methotrexate, 1 and 2 as well as the N10-modified compound 4 in their neutral and N1-protonated variants and the PABA-modified compound 28 in neutral form as individual ligand:receptor complex PDB files. The files are ordered as ranked by Glide docking scores. The LmPTR1 receptor was based on PDB-ID 1e92 with explicit conserved structural water molecules. Docking results were obtained by Induced Fit docking with Schrödinger Glide
...
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
PDB file of the prepared human dihydrofolate reductase docking receptor based on chain A of PDB-ID 1u72 with a conserved set of structural waters.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
PDB file of the prepared human dihydrofolate reductase docking receptor based on chain A of PDB-ID 1u72 without additional water molecules.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
PDB file of the prepared Leishmania major dihydrofolate reductase docking receptor based on a published homology model of LmDHFR (Panecka-Hofman et al. (2017) Biochim Biophys Acta Gen Subj. 1861(12), 3215-3230. DOI: 10.1016/j.bbagen.2017.09.012) without water molecules.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
PDB file of the prepared Leishmania major pteridine reductase 1 docking receptor based on chain A of PDB-ID 1e92 with a conserved set of structural waters.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
PDB file of the prepared Leishmania major pteridine reductase 1docking receptor based on chain A of PDB-ID 1e92 without additional water molecules.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
PDB file of the prepared Trypanosoma brucei dihydrofolate reductase docking receptor based on chain A of PDB-ID 3rg9 without water molecules.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
PDB file of the prepared Trypanosoma brucei pteridine reductase 1 docking receptor based on chain A of PDB-ID 2x9g with a conserved set of structural waters.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
Structural models of the LAB PYKs of L. lactis, L. plantarum, S. pyogenes and E. faecalis including the "best" docking solutions of potential allosteric ligands. The structures were derived by homology modeling based on the template of E. coli and B. stearothermophilus.
PYK models and ligands are provided as .pdb files and can be displayed by using the program PyMOL, for instance.
Creators: Nadine Veith, Anna Feldman-Salit, Stefan Henrich, Rebecca Wade
Submitter: Nadine Veith
Model type: Not specified
Model format: Not specified
Environment: Not specified
Organism: Not specified
Investigations: No Investigations
Studies: No Studies
Modelling analyses: No Modelling analyses
This SOP describes the preparation of pteridine ligand 3D structures from SMILES or other input formats with the LigPrep routine as embedded in Schrödinger Maestro for usage in docking runs and in silico ADME-Tox property prediction.
Creators: Ina Poehner, Rebecca Wade, Joanna Panecka-Hofman
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Compound library preparation
This SOP describes the docking receptor preparation of PTR1 and DHFR receptor PDB files, performed with the Maestro Protein PrepWizard and the Glide grid generation routine. The optional identification and integration of conserved structural water molecules with the WatCH tool is also covered.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Docking receptor preparation
This SOP describes the in silico ADME-Tox property prediction with QikProp for prepared pteridine ligands.
Creators: Ina Poehner, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: In silico property and correlation analysis
Assays: In silico ADMET data prediction
This SOP describes the docking of pteridine libraries into PTR1 or DHFR target receptors, using Glide in Schrödinger Maestro with the XP (eXtra Precision) protocol.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Rigid-body docking studies
This SOP describes the docking of pteridine libraries into PTR1 or DHFR target receptors, using Glide and Prime in Schrödinger Maestro as part of the Induced Fit workflow to allow for receptor side chain reorganization upon ligand binding.
Creators: Ina Poehner, Joanna Panecka-Hofman, Rebecca Wade
Submitter: Ina Poehner
Investigations: Pteridines as anti-kinetoplastid folate-pathway...
Studies: Docking to PTR1 and DHFR targets and off-targets
Assays: Induced-fit docking studies
Abstract (Expand)
Authors: C. B. Moraes, G. Witt, M. Kuzikov, B. Ellinger, T. Calogeropoulou, K. C. Prousis, S. Mangani, F. Di Pisa, G. Landi, L. D. Iacono, C. Pozzi, L. H. Freitas-Junior, B. Dos Santos Pascoalino, C. P. Bertolacini, B. Behrens, O. Keminer, J. Leu, M. Wolf, J. Reinshagen, A. Cordeiro-da-Silva, N. Santarem, A. Venturelli, S. Wrigley, D. Karunakaran, B. Kebede, I. Pohner, W. Muller, J. Panecka-Hofman, R. C. Wade, M. Fenske, J. Clos, J. M. Alunda, M. J. Corral, E. Uliassi, M. L. Bolognesi, P. Linciano, A. Quotadamo, S. Ferrari, M. Santucci, C. Borsari, M. P. Costi, S. Gul
Date Published: 21st Feb 2019
Publication Type: Journal
PubMed ID: 30784368
Citation: SLAS Discov. 2019 Mar;24(3):346-361. doi: 10.1177/2472555218823171.
Abstract (Expand)
Authors: P. Linciano, A. Dawson, I. Pohner, D. M. Costa, M. S. Sa, A. Cordeiro-da-Silva, R. Luciani, S. Gul, G. Witt, B. Ellinger, M. Kuzikov, P. Gribbon, J. Reinshagen, M. Wolf, B. Behrens, V. Hannaert, P. A. M. Michels, E. Nerini, C. Pozzi, F. di Pisa, G. Landi, N. Santarem, S. Ferrari, P. Saxena, S. Lazzari, G. Cannazza, L. H. Freitas-Junior, C. B. Moraes, B. S. Pascoalino, L. M. Alcantara, C. P. Bertolacini, V. Fontana, U. Wittig, W. Muller, R. C. Wade, W. N. Hunter, S. Mangani, L. Costantino, M. P. Costi
Date Published: 30th Sep 2017
Publication Type: Journal
PubMed ID: 28983525
Citation: ACS Omega. 2017 Sep 30;2(9):5666-5683. doi: 10.1021/acsomega.7b00473. Epub 2017 Sep 11.
Abstract (Expand)
Authors: J. Panecka-Hofman, I. Pohner, F. Spyrakis, T. Zeppelin, F. Di Pisa, L. Dello Iacono, A. Bonucci, A. Quotadamo, A. Venturelli, S. Mangani, M. P. Costi, R. C. Wade
Date Published: 25th Sep 2017
Publication Type: Journal
PubMed ID: 28939533
Citation: Biochim Biophys Acta Gen Subj. 2017 Dec;1861(12):3215-3230. doi: 10.1016/j.bbagen.2017.09.012. Epub 2017 Sep 20.
Abstract (Expand)
Authors: W. Jedwabny, J. Panecka-Hofman, E. Dyguda-Kazimierowicz, R. C. Wade, W. A. Sokalski
Date Published: 9th Jul 2017
Publication Type: Journal
PubMed ID: 28688090
Citation: J Comput Aided Mol Des. 2017 Aug;31(8):715-728. doi: 10.1007/s10822-017-0035-4. Epub 2017 Jul 7.
Abstract (Expand)
Authors: A. Stank, D. B. Kokh, M. Horn, E. Sizikova, R. Neil, J. Panecka, S. Richter, R. C. Wade
Date Published: 3rd Jul 2017
Publication Type: Journal
PubMed ID: 28431137
Citation: Nucleic Acids Res. 2017 Jul 3;45(W1):W325-W330. doi: 10.1093/nar/gkx277.
Abstract (Expand)
Authors: F. Di Pisa, G. Landi, L. Dello Iacono, C. Pozzi, C. Borsari, S. Ferrari, M. Santucci, N. Santarem, A. Cordeiro-da-Silva, C. B. Moraes, L. M. Alcantara, V. Fontana, L. H. Freitas-Junior, S. Gul, M. Kuzikov, B. Behrens, I. Pohner, R. C. Wade, M. P. Costi, S. Mangani
Date Published: 8th Mar 2017
Publication Type: Journal
PubMed ID: 28282886
Citation: Molecules. 2017 Mar 8;22(3). pii: molecules22030426. doi: 10.3390/molecules22030426.
Abstract (Expand)
Authors: C. Borsari, R. Luciani, C. Pozzi, I. Poehner, S. Henrich, M. Trande, A. Cordeiro-da-Silva, N. Santarem, C. Baptista, A. Tait, F. Di Pisa, L. Dello Iacono, G. Landi, S. Gul, M. Wolf, M. Kuzikov, B. Ellinger, J. Reinshagen, G. Witt, P. Gribbon, M. Kohler, O. Keminer, B. Behrens, L. Costantino, P. Tejera Nevado, E. Bifeld, J. Eick, J. Clos, J. Torrado, M. D. Jimenez-Anton, M. J. Corral, J. M. Alunda, F. Pellati, R. C. Wade, S. Ferrari, S. Mangani, M. P. Costi
Date Published: 25th Aug 2016
Publication Type: Journal
PubMed ID: 27411733
Citation: J Med Chem. 2016 Aug 25;59(16):7598-616. doi: 10.1021/acs.jmedchem.6b00698. Epub 2016 Aug 5.
Abstract
Editor:
Date Published: 25th Jul 2013
Publication Type: Not specified
DOI: 10.1371/journal.pcbi.1003159
Citation:
Poster presented at the 12th International Conference on Systems Biology (ICSB), Heidelberg/Mannheim, August 28 - September 1, 2011.
Creators: Stefan Henrich, Rebecca Wade, Anna Feldman-Salit, Nadine Veith
Submitter: Stefan Henrich