Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Florian, Flachsenberg"'
Autor:
Jan M. Gebauer, Florian Flachsenberg, Cordula Windler, Barbara Richer, Ulrich Baumann, Karsten Seeger
Publikováno v:
FEBS Open Bio, Vol 10, Iss 4, Pp 580-592 (2020)
Type VII collagen is an extracellular matrix protein, which is important for skin stability; however, detailed information at the molecular level is scarce. The second vWFA (von Willebrand factor type A) domain of type VII collagen mediates important
Externí odkaz:
https://doaj.org/article/c1fe639446f9487dbb7e86ff73415a36
Autor:
Patrick Penner, Virginie Martiny, Louis Bellmann, Florian Flachsenberg, Marcus Gastreich, Isabelle Theret, Christophe Meyer, Matthias Rarey
Publikováno v:
Journal of Computer-Aided Molecular Design. 36:639-651
Fragment-based drug design is an established routine approach in both experimental and computational spheres. Growing fragment hits into viable ligands has increasingly shifted into the spotlight. FastGrow is an application based on a shape search al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71756de76e70865a02d83907fa964f55
https://doi.org/10.1007/s10822-022-00469-y
https://doi.org/10.1007/s10822-022-00469-y
Autor:
Florian Flachsenberg, Matthias Rarey
Publikováno v:
Journal of Computational Chemistry. 42:1095-1100
Numerical optimization is a common technique in various areas of computational chemistry, molecular modeling and drug design. It is a key element of 3D techniques, for example, the optimization of protein-ligand poses and small-molecule conformers. H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::168820ee4d9ae9ad22ce092e7c589582
https://doi.org/10.1002/jcc.26522
https://doi.org/10.1002/jcc.26522
Publikováno v:
Journal of Chemical Information and Modeling. 60:6502-6522
Scoring and numerical optimization of protein-ligand poses is an integral part of docking tools. Although many scoring functions exist, many of them are not continuously differentiable and they are rarely explicitly analyzed with respect to their num
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e826a5529b281f4e903efcd6b6ada98
https://doi.org/10.1021/acs.jcim.0c01095
https://doi.org/10.1021/acs.jcim.0c01095
Autor:
Katrin Schöning-Stierand, Konrad Diedrich, Christiane Ehrt, Florian Flachsenberg, Joel Graef, Jochen Sieg, Patrick Penner, Martin Poppinga, Annett Ungethüm, Matthias Rarey
Publikováno v:
Nucleic acids research.
Upon the ever-increasing number of publicly available experimentally determined and predicted protein and nucleic acid structures, the demand for easy-to-use tools to investigate these structural models is higher than ever before. The ProteinsPlus we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c00b9a9a4950e37586813aa69098fd67
https://pubmed.ncbi.nlm.nih.gov/35489057
https://pubmed.ncbi.nlm.nih.gov/35489057
Publikováno v:
Journal of Chemical Information and Modeling. 59:947-961
Reports of successful applications of machine learning (ML) methods in structure-based virtual screening (SBVS) are increasing. ML methods such as convolutional neural networks show promising results and often outperform traditional methods such as e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c181f3796bdd80275b9187878d92633a
https://doi.org/10.1021/acs.jcim.8b00712
https://doi.org/10.1021/acs.jcim.8b00712
Publikováno v:
Journal of chemical information and modeling. 60(12)
Scoring and numerical optimization of protein-ligand poses is an integral part of docking tools. Although many scoring functions exist, many of them are not continuously differentiable and they are rarely explicitly analyzed with respect to their num
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::25685e59ac290f491e28151bc5d14e3c
https://pubmed.ncbi.nlm.nih.gov/33258376
https://pubmed.ncbi.nlm.nih.gov/33258376
Autor:
Katrin Schöning-Stierand, Matthias Rarey, Konrad Diedrich, Rainer Fährrolfes, Florian Flachsenberg, Ruben Steinegger, Eva Nittinger, Agnes Meyder
Publikováno v:
Nucleic Acids Research
Due to the increasing amount of publicly available protein structures searching, enriching and investigating these data still poses a challenging task. The ProteinsPlus web service (https://proteins.plus) offers a broad range of tools addressing thes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6017deffa70be0f69e7ecd02f9b4aa49
https://pubmed.ncbi.nlm.nih.gov/32297936
https://pubmed.ncbi.nlm.nih.gov/32297936
Autor:
Stefan Bietz, Robert Klein, Florian Flachsenberg, Matthias Rarey, Gudrun Lange, Eva Nittinger
Publikováno v:
Journal of Chemical Information and Modeling. 58:1625-1637
Water molecules are of great importance for the correct representation of ligand binding interactions. Throughout the last years, water molecules and their integration into drug design strategies have received increasing attention. Nowadays a variety
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::89cd6b9544723cfef8fd87b8bc447271
https://doi.org/10.1021/acs.jcim.8b00271
https://doi.org/10.1021/acs.jcim.8b00271
Autor:
Rainer Fährrolfes, Kai Sommer, Florian Flachsenberg, Mathias M. von Behren, Therese Inhester, Andrea Volkamer, Agnes Meyder, Thomas Otto, Eva Nittinger, Matthias Hilbig, Stefan Bietz, Florian Lauck, Matthias Rarey, Karen T. Schomburg
Publikováno v:
Journal of Biotechnology. 261:207-214
Nowadays, computational approaches are an integral part of life science research. Problems related to interpretation of experimental results, data analysis, or visualization tasks highly benefit from the achievements of the digital era. Simulation me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43ceca8768fa56a5eedc3ce9d9c75057
https://doi.org/10.1016/j.jbiotec.2017.06.004
https://doi.org/10.1016/j.jbiotec.2017.06.004