J
Johan Gottfries
Researcher at AstraZeneca
Publications - 45
Citations - 4140
Johan Gottfries is an academic researcher from AstraZeneca. The author has contributed to research in topics: Chemical space & Vascular dementia. The author has an hindex of 26, co-authored 45 publications receiving 3898 citations. Previous affiliations of Johan Gottfries include Sahlgrenska University Hospital & Uppsala University.
Papers
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Journal ArticleDOI
Visualization of GC/TOF-MS-based metabolomics data for identification of biochemically interesting compounds using OPLS class models.
Susanne Wiklund,Erik Johansson,Lina Sjöström,Ewa J. Mellerowicz,Ulf Edlund,John P. Shockcor,Johan Gottfries,Thomas Moritz,Johan Trygg +8 more
TL;DR: The S-plot is proposed as a tool for visualization and interpretation of multivariate classification models, e.g., OPLS discriminate analysis, having two or more classes, and an improved visualization and discrimination of interesting metabolites could be demonstrated.
Journal ArticleDOI
Chemography: the art of navigating in chemical space.
Tudor I. Oprea,Johan Gottfries +1 more
TL;DR: ChemGPS scores are comparable across a large number of chemicals and do not change as new structures are predicted, making this tool a well-suited reference system for comparing multiple libraries and for keeping track of previously explored regions of the chemical space.
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Assessing the performance of OMEGA with respect to retrieving bioactive conformations
TL;DR: The duplicate removal parameter was found to have the largest impact on retrieval of bioactive conformations, and the maximum number of conformations also affected the results considerably, while pre-optimizing the input structures with MMFF94s improved the results significantly.
Journal ArticleDOI
Using chemometrics for navigating in the large data sets of genomics, proteomics, and metabonomics (gpm)
Lennart Eriksson,Henrik Antti,Henrik Antti,Johan Gottfries,Elaine Holmes,Erik Johansson,Fredrik Lindgren,Ingrid Long,Torbjörn Lundstedt,Johan Trygg,Svante Wold +10 more
TL;DR: The applicability of multivariate projection techniques, such as principal-component analysis (PCA) and partial least-squares (PLS) projections to latent structures, to the large-volume high-density data structures obtained within genomics, proteomics, and metabonomics is described.
Journal ArticleDOI
Novel Chemical Space Exploration via Natural Products
TL;DR: The chemical space navigation tool ChemGPS-NP is used to evaluate the chemical space occupancy by NPs and bioactive medicinal chemistry compounds from the database WOMBAT and property based similarity calculations were performed to identify NP neighbors of approved drugs.