Anne Mai Wassermann
Anne Mai Wassermann
Computational Molecular Design, Bayer
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Cited by
Cited by
Activity landscape representations for structure− activity relationship analysis
AM Wassermann, M Wawer, J Bajorath
Journal of medicinal chemistry 53 (23), 8209-8223, 2010
Dark chemical matter as a promising starting point for drug lead discovery
AM Wassermann, E Lounkine, D Hoepfner, G Le Goff, FJ King, C Studer, ...
Nature chemical biology 11 (12), 958-966, 2015
SARANEA: a freely available program to mine structure− activity and structure− selectivity relationship information in compound data sets
E Lounkine, M Wawer, AM Wassermann, J Bajorath
Journal of chemical information and modeling 50 (1), 68-78, 2010
Ligand prediction for orphan targets using support vector machines and various target-ligand kernels is dominated by nearest neighbor effects
AM Wassermann, H Geppert, J Bajorath
Journal of chemical information and modeling 49 (10), 2155-2167, 2009
Data structures and computational tools for the extraction of SAR information from large compound sets
M Wawer, E Lounkine, AM Wassermann, J Bajorath
Drug Discovery Today 15 (15-16), 630-639, 2010
BindingDB and ChEMBL: online compound databases for drug discovery
AM Wassermann, J Bajorath
Expert opinion on drug discovery 6 (7), 683-687, 2011
Chemical substitutions that introduce activity cliffs across different compound classes and biological targets
AM Wassermann, J Bajorath
Journal of chemical information and modeling 50 (7), 1248-1256, 2010
Searching for target-selective compounds using different combinations of multiclass support vector machine ranking methods, kernel functions, and fingerprint descriptors
AM Wassermann, H Geppert, J Bajorath
Journal of chemical information and modeling 49 (3), 582-592, 2009
Entourage: Visualizing relationships between biological pathways using contextual subsets
A Lex, C Partl, D Kalkofen, M Streit, S Gratzl, AM Wassermann, ...
IEEE transactions on visualization and computer graphics 19 (12), 2536-2545, 2013
Biodiversity of small molecules–a new perspective in screening set selection
PM Petrone, AM Wassermann, E Lounkine, P Kutchukian, B Simms, ...
Drug discovery today 18 (13-14), 674-680, 2013
SAR matrices: automated extraction of information-rich SAR tables from large compound data sets
AM Wassermann, P Haebel, N Weskamp, J Bajorath
Journal of chemical information and modeling 52 (7), 1769-1776, 2012
Public domain HTS fingerprints: design and evaluation of compound bioactivity profiles from PubChem’s bioassay repository
KY Helal, M Maciejewski, E Gregori-Puigjane, M Glick, AM Wassermann
Journal of chemical information and modeling 56 (2), 390-398, 2016
Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs
AM Wassermann, J Bajorath
Future Medicinal Chemistry 3 (4), 425-436, 2011
Pathfinder: Visual analysis of paths in graphs
C Partl, S Gratzl, M Streit, AM Wassermann, H Pfister, D Schmalstieg, ...
Computer Graphics Forum 35 (3), 71-80, 2016
Composition and applications of focus libraries to phenotypic assays
AM Wassermann, LM Camargo, DS Auld
Frontiers in Pharmacology 5, 164, 2014
Design of multitarget activity landscapes that capture hierarchical activity cliff distributions
D Dimova, M Wawer, AM Wassermann, J Bajorath
Journal of chemical information and modeling 51 (2), 258-266, 2011
Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families
Y Hu, AM Wassermann, E Lounkine, J Bajorath
Journal of medicinal chemistry 53 (2), 752-758, 2010
A screening pattern recognition method finds new and divergent targets for drugs and natural products
AM Wassermann, E Lounkine, L Urban, S Whitebread, S Chen, K Hughes, ...
ACS chemical biology 9 (7), 1622-1631, 2014
Large scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologies
PS Kutchukian, AM Wassermann, MK Lindvall, SK Wright, J Ottl, J Jacob, ...
Journal of biomolecular screening 20 (5), 588-596, 2015
Comprehensive analysis of single‐and multi‐target activity cliffs formed by currently available bioactive compounds
AM Wassermann, D Dimova, J Bajorath
Chemical biology & drug design 78 (2), 224-228, 2011
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