Reverse translation of adverse event reports paves the way for de-risking preclinical off-targets

Authors: Mateusz Maciejewski, Eugen Lounkine, Steven Whitebread, Pierre Farmer, William DuMouchel, Brian K Shoichet, Laszlo Urban

Source: eLife, Vol 6 (2017)

Subject Terms: adverse drug reactions, FAERS, big data, data analysis, Medicine, Science, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://elifesciences.org/articles/25818; https://doaj.org/toc/2050-084X

Access URL: https://doaj.org/article/093147f8a3444b44bec422d9105175a0

Experimental Design Strategy: Weak Reinforcement Leadsto Increased Hit Rates and Enhanced Chemical Diversity.

Authors: Mateusz Maciejewski¹, Anne Mai Wassermann¹, Meir Glick¹, Eugen Lounkine¹

Source: Journal of Chemical Information & Modeling; May2015, Vol. 55 Issue 5, p956-962, 7p

SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets.

Authors: Eugen Lounkine¹, Mathias Wawer¹, Anne Mai Wassermann¹, Jürgen Bajorath¹

Source: Journal of Chemical Information & Modeling; Jan2010, Vol. 50 Issue 1, p68-78, 11p

Systematic Analysis of Public Domain Compound Potency Data Identifies Selective Molecular Scaffolds across Druggable Target Families.

Authors: Ye Hu, Anne Mai Wassermann, Eugen Lounkine, Jürgen Bajorath

Source: Journal of Medicinal Chemistry; Jan2010, Vol. 53 Issue 2, p752-758, 7p

Molecular Formal Concept Analysis for Compound Selectivity Profiling in Biologically Annotated Databases.

Authors: Eugen Lounkine¹, Dagmar Stumpfe¹, Jürgen Bajorath¹

Source: Journal of Chemical Information & Modeling; Jun2009, Vol. 49 Issue 6, p1359-1368, 10p

Relevance of Feature Combinations for Similarity Searching Using General or Activity Class-Directed Molecular Fingerprints.

Authors: Eugen Lounkine¹, Ye Hu¹, José Batista¹, Jürgen Bajorath¹

Source: Journal of Chemical Information & Modeling; Mar2009, Vol. 49 Issue 3, p561-570, 10p

Topological Fragment Index for the Analysis of Molecular Substructures and Their Topological Environment in Active Compounds.

Authors: Eugen Lounkine¹, Jürgen Bajorath¹

Source: Journal of Chemical Information & Modeling; Feb2009, Vol. 49 Issue 2, p162-168, 7p

Formal Concept Analysis for the Identification of Molecular Fragment Combinations Specific for Active and Highly Potent Compounds.

Authors: Eugen Lounkine, Jens Auer, Jürgen Bajorath

Source: Journal of Medicinal Chemistry. Jul2008, Vol. 51 Issue 17, p5342-5348. 7p.

Subject Terms: *MOLECULES, *G proteins, *PERMUTATIONS, *METHODOLOGY, *MEMBRANE proteins

Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis.

Authors: Eugen Lounkine, Jürgen Bajorath

Source: Journal of Chemical Information & Modeling; Jun2008, Vol. 48 Issue 6, p1161-1166, 6p