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Wolfgang Sippl
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Journal Articles
- 2024
- [j22]Christopher Vorreiter
, Dina Robaa, Wolfgang Sippl
:
Exploring Aromatic Cage Flexibility Using Cosolvent Molecular Dynamics Simulations─An In-Silico Case Study of Tudor Domains. J. Chem. Inf. Model. 64(11): 4553-4569 (2024) - 2023
- [j21]Fady Baselious
, Dina Robaa, Wolfgang Sippl
:
Utilization of AlphaFold models for drug discovery: Feasibility and challenges. Histone deacetylase 11 as a case study. Comput. Biol. Medicine 167: 107700 (2023) - 2022
- [j20]Narges Cheshmazar, Salar Hemmati
, Maryam Hamzeh-Mivehroud, Babak Sokouti
, Matthes Zessin, Mike Schutkowski
, Wolfgang Sippl
, Hojjatollah Nozad Charoudeh, Siavoush Dastmalchi
:
Development of New Inhibitors of HDAC1-3 Enzymes Aided by In Silico Design Strategies. J. Chem. Inf. Model. 62(10): 2387-2397 (2022) - 2021
- [j19]Chiara Luise
, Dina Robaa
, Wolfgang Sippl
:
Exploring aromatic cage flexibility of the histone methyllysine reader protein Spindlin1 and its impact on binding mode prediction: an in silico study. J. Comput. Aided Mol. Des. 35(6): 695-706 (2021) - 2014
- [j18]Inna Slynko, Michael Scharfe, Tobias Rumpf, Julia Eib, Eric Metzger, Roland Schüle, Manfred Jung
, Wolfgang Sippl
:
Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model Development. J. Chem. Inf. Model. 54(1): 138-150 (2014) - [j17]Kanin Wichapong
, Alexander Rohe, Charlott Platzer, Inna Slynko, Frank Erdmann, Matthias Schmidt
, Wolfgang Sippl
:
Application of Docking and QM/MM-GBSA Rescoring to Screen for Novel Myt1 Kinase Inhibitors. J. Chem. Inf. Model. 54(3): 881-893 (2014) - [j16]Fidele Ntie-Kang
, Justina Ngozi Nwodo, Akachukwu Ibezim, Conrad Veranso Simoben
, Berin Karaman
, Valery Fuh Ngwa
, Wolfgang Sippl
, Michael Umale Adikwu, Luc Meva'a Mbaze:
Molecular Modeling of Potential Anticancer Agents from African Medicinal Plants. J. Chem. Inf. Model. 54(9): 2433-2450 (2014) - [j15]Srinivasaraghavan Kannan, Jelena Melesina
, Alexander-Thomas Hauser, Alokta Chakrabarti, Tino Heimburg, Karin Schmidtkunz, Alexandra Walter, Martin Marek
, Raymond J. Pierce, Christophe Romier
, Manfred Jung
, Wolfgang Sippl
:
Discovery of Inhibitors of Schistosoma mansoni HDAC8 by Combining Homology Modeling, Virtual Screening, and in Vitro Validation. J. Chem. Inf. Model. 54(10): 3005-3019 (2014) - 2013
- [j14]Michael Scharfe, Martin Pippel, Wolfgang Sippl:
ParaDockS - an open-source framework for molecular docking: implementation of target-class-specific scoring methods. J. Cheminformatics 5(S-1): 11 (2013) - [j13]Luca Carlino, Martin Schmitt, Manfred Jung, Wolfgang Sippl:
Ligand-based and structure-based design of novel histone demethylase inhibitors. J. Cheminformatics 5(S-1): 41 (2013) - 2012
- [j12]Martin Pippel, Michael Scharfe, René Meier, Wolfgang Sippl:
ParaDockS - an open source framework for molecular docking. J. Cheminformatics 4(S-1): 3 (2012) - [j11]Michael Scharfe, Martin Pippel, Wolfgang Sippl:
Development of target-biased scoring functions for protein-ligand docking. J. Cheminformatics 4(S-1): 35 (2012) - [j10]Kanin Wichapong, Wolfgang Sippl:
Postprocessing of molecular docking poses using binding free energy calculations. J. Cheminformatics 4(S-1): 42 (2012) - 2011
- [j9]Srinivasaraghavan Kannan, Wolfgang Sippl
, Martin Zacharias:
Application of biasing-potential replica exchange simulations for loop modeling and refinement of proteins in explicit solvent. J. Cheminformatics 3(S-1): 33 (2011) - [j8]Martin Pippel, René Meier
, Wolfgang Sippl
:
PARADOCKS - a framework for molecular docking. J. Cheminformatics 3(S-1): 35 (2011) - [j7]Michael Scharfe, Benjamin Maurer, Klaus Aktories, Manfred Jung, Wolfgang Sippl
:
Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins. J. Cheminformatics 3(S-1): 38 (2011) - 2010
- [j6]René Meier
, Martin Pippel, Frank Brandt, Wolfgang Sippl
, Carsten Baldauf
:
ParaDockS: A Framework for Molecular Docking with Population-Based Metaheuristics. J. Chem. Inf. Model. 50(5): 879-889 (2010) - [j5]Kanin Wichapong
, Michael Lawson, Somsak Pianwanit
, Sirirat Kokpol, Wolfgang Sippl
:
Postprocessing of Protein-Ligand Docking Poses Using Linear Response MM-PB/SA: Application to Wee1 Kinase Inhibitors. J. Chem. Inf. Model. 50(9): 1574-1588 (2010) - 2007
- [j4]Birgit Schlegel, Christian Laggner, René Meier
, Thierry Langer
, David Schnell, Roland Seifert, Holger Stark, Hans-Dieter Höltje, Wolfgang Sippl
:
Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening. J. Comput. Aided Mol. Des. 21(8): 437-453 (2007) - 2002
- [j3]Wolfgang Sippl
:
Development of biologically active compounds by combining 3D QSAR and structure-based design methods. J. Comput. Aided Mol. Des. 16(11): 825-830 (2002) - 2001
- [j2]Wolfgang Sippl
, Jean-Marie Contreras, Isabelle Parrot, Yveline M. Rival, Camille G. Wermuth:
Structure-based 3D QSAR and design of novel acetylcholinesterase inhibitors. J. Comput. Aided Mol. Des. 15(5): 395-410 (2001) - 2000
- [j1]Wolfgang Sippl
:
Receptor-based 3D QSAR analysis of estrogen receptor ligands - merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods. J. Comput. Aided Mol. Des. 14(6): 559-572 (2000)
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