Anne Mai Wassermann
Anne Mai Wassermann
Computational Molecular Design, Bayer
Verified email at bayer.com
Title
Cited by
Cited by
Year
Activity landscape representations for structure− activity relationship analysis
AM Wassermann, M Wawer, J Bajorath
Journal of medicinal chemistry 53 (23), 8209-8223, 2010
1592010
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, 2015
942015
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
852010
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
712009
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
672010
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
632010
BindingDB and ChEMBL: online compound databases for drug discovery
AM Wassermann, J Bajorath
Expert opinion on drug discovery 6 (7), 683-687, 2011
572011
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
572009
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
552013
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
542013
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
512012
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
502011
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
442010
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
412011
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
372016
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
352016
Composition and applications of focus libraries to phenotypic assays
AM Wassermann, LM Camargo, DS Auld
Frontiers in pharmacology 5, 164, 2014
342014
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
342014
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
322011
Computational Analysis of Multi‐target Structure–Activity Relationships to Derive Preference Orders for Chemical Modifications toward Target Selectivity
AM Wassermann, L Peltason, J Bajorath
ChemMedChem: Chemistry Enabling Drug Discovery 5 (6), 847-858, 2010
282010
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Articles 1–20