Zobrazeno 1 - 10
of 66
pro vyhledávání: '"Gregory A. Landrum"'
Autor:
Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-16 (2023)
Abstract Time-split cross-validation is broadly recognized as the gold standard for validating predictive models intended for use in medicinal chemistry projects. Unfortunately this type of data is not broadly available outside of large pharmaceutica
Externí odkaz:
https://doaj.org/article/560e2e5559bf491d8bf3bd83ce87ad62
Autor:
Sereina Riniker, Gregory A. Landrum, Floriane Montanari, Santiago D. Villalba, Julie Maier, Johanna M. Jansen, W. Patrick Walters, Anang A. Shelat
Publikováno v:
F1000Research, Vol 6 (2018)
The first challenge in the 2014 competition launched by the Teach-Discover-Treat (TDT) initiative asked for the development of a tutorial for ligand-based virtual screening, based on data from a primary phenotypic high-throughput screen (HTS) against
Externí odkaz:
https://doaj.org/article/c66b2c8483024b38a6ca2a0e04d919e4
Autor:
Sereina Riniker, Gregory A. Landrum, Floriane Montanari, Santiago D. Villalba, Julie Maier, Johanna M. Jansen, W. Patrick Walters, Anang A. Shelat
Publikováno v:
F1000Research, Vol 6 (2017)
The first challenge in the 2014 competition launched by the Teach-Discover-Treat (TDT) initiative asked for the development of a tutorial for ligand-based virtual screening, based on data from a primary phenotypic high-throughput screen (HTS) against
Externí odkaz:
https://doaj.org/article/19729ca3cfc341deb140c2d12dd81906
Autor:
Shuzhe Wang, Kajo Krummenacher, Gregory A. Landrum, Benjamin D. Sellers, Paola Di Lello, Sarah J. Robinson, Bryan Martin, Jeffrey K. Holden, Jeffrey Y. K. Tom, Anastasia C. Murthy, Nataliya Popovych, Sereina Riniker
Publikováno v:
Journal of Chemical Information and Modeling, 62 (3)
Nuclear magnetic resonance (NMR) data from NOESY (nuclear Overhauser enhancement spectroscopy) and ROESY (rotating frame Overhauser enhancement spectroscopy) experiments can easily be combined with distance geometry (DG) based conformer generators by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be588fd903726483da66251ef95913c1
Publikováno v:
Journal of Chemical Information and Modeling. 60:3331-3335
We present an implementation of the scaffold network in the open source cheminformatics toolkit RDKit. Scaffold networks have been introduced in the literature as a powerful method to navigate and analyze large screening data sets in medicinal chemis
Autor:
Michele Wichmann, Gregory A. Landrum, Jaime Rodríguez-Guerra, Dominique Sydow, Andrea Volkamer, Daria Goldmann
Publikováno v:
Journal of Chemical Information and Modeling. 59:4083-4086
Open-source workflows have become more and more an integral part of computer-aided drug design (CADD) projects since they allow reproducible and shareable research that can be easily transferred to other projects. Setting up, understanding, and apply
Autor:
Gregory A. Landrum, A. Patrícia Bento, Francis Atkinson, Anna Gaulton, Marleen De Veij, Andrew R. Leach, Louisa J. Bellis, Eloy Felix, Anne Hersey
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-16 (2020)
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-16 (2020)
Background The ChEMBL database is one of a number of public databases that contain bioactivity data on small molecule compounds curated from diverse sources. Incoming compounds are typically not standardised according to consistent rules. In order to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d62c5794596952ba070599aac776cb5
https://doi.org/10.21203/rs.3.rs-34715/v1
https://doi.org/10.21203/rs.3.rs-34715/v1
In the era of big data one of the key challenges is the conversion of data into knowledge by organization and searching. This is also true in the chemistry field, where novel technologies such as DNA encoded libraries, peptide libraries and new in si
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e661b188875da01fe083080ab72b14b
https://doi.org/10.1039/9781788016841-00015
https://doi.org/10.1039/9781788016841-00015
Autor:
René Rahn, Christian Dietz, Julianus Pfeuffer, Gregory A. Landrum, Alexander Fillbrunn, Michael R. Berthold
Publikováno v:
Journal of Biotechnology. 261:149-156
Experiments in the life sciences often involve tools from a variety of domains such as mass spectrometry, next generation sequencing, or image processing. Passing the data between those tools often involves complex scripts for controlling data flow,
Publikováno v:
Journal of Medicinal Chemistry. 59:4385-4402
Multiple recent studies have focused on unraveling the content of the medicinal chemist's toolbox. Here, we present an investigation of chemical reactions and molecules retrieved from U.S. patents over the past 40 years (1976-2015). We used a sophist