| Activity landscape representations for structure− activity relationship analysis AM Wassermann, M Wawer, J Bajorath Journal of medicinal chemistry 53 (23), 8209-8223, 2010 | 189 | 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 | 145 | 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 | 93 | 2010 |
| BindingDB and ChEMBL: online compound databases for drug discovery AM Wassermann, J Bajorath Expert opinion on drug discovery 6 (7), 683-687, 2011 | 79 | 2011 |
| 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 | 79 | 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 | 79 | 2009 |
| 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 | 74 | 2010 |
| 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 | 70 | 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 | 68 | 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 | 67 | 2016 |
| 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 | 67 | 2009 |
| 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 | 66 | 2013 |
| 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 | 56 | 2016 |
| Composition and applications of focus libraries to phenotypic assays AM Wassermann, LM Camargo, DS Auld Frontiers in Pharmacology 5, 164, 2014 | 55 | 2014 |
| 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 | 54 | 2011 |
| 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 | 52 | 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 | 48 | 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 | 45 | 2014 |
| Bioturbo similarity searching: combining chemical and biological similarity to discover structurally diverse bioactive molecules AM Wassermann, E Lounkine, M Glick Journal of chemical information and modeling 53 (3), 692-703, 2013 | 38 | 2013 |
| 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 | 37 | 2015 |
