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Publications by Dr Andreas Bender

How similar are those molecules after all? Use two descriptors and you will have three different answers.
A Bender
– Expert Opinion on Drug Discovery
(2010)
5,
1141
Virtual activity profiling of bioactive molecules by 1D fingerprinting
A Sebastian, A Bender, V Ramakrishnan
– Mol Inform
(2010)
29,
773
Nonsubjective clustering scheme for multiconformer databases
AB Yongye, A Bender, K Martinez-Mayorga
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
240,
Scaffold diversity analysis using scaffold retrieval curves and an entropy-based measure
JL Medina-Franco, K Martinez-Mayorga, A Bender, T Scior
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
240,
Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble
AB Yongye, A Bender, K Martínez-Mayorga
– J Comput Aided Mol Des
(2010)
24,
675
A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization.
E van der Horst, JE Peironcely, AP Ijzerman, MW Beukers, JR Lane, HWT van Vlijmen, MTM Emmerich, Y Okuno, A Bender
– BMC bioinformatics
(2010)
11,
316
Prospective validation of a comprehensive in silico hERG model and its applications to commercial compound and drug databases.
MR Doddareddy, EC Klaasse, Shagufta, AP Ijzerman, A Bender
– ChemMedChem
(2010)
5,
716
DATABASES Compound bioactivities go public
A Bender
– Nature Chemical Biology
(2010)
6,
309
Mining protein dynamics from sets of crystal structures using “consensus structures”
GJP van Westen, JK Wegner, A Bender, AP Ijzerman, HWT van Vlijmen
– Protein Science
(2010)
19,
742
Metabolite identification pipeline based on MS fragmentation
M Rojas-Cherto, JE Peironcely, PT Kasper, A Bender, JL Faulon, T Reijmers, L Coulier, R Vreeken, T Hankemeier
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
239,
Predicting the functions of proteins in Protein-Protein Interaction networks from global information
H Rahmani, H Blockeel, A Bender
– PROCEEDINGS OF THE THIRD INTERNATIONAL WORKSHOP ON MACHINE LEARNING IN SYSTEMS BIOLOGY
(2010)
8,
82
Scaffold Diversity Analysis of Compound Daft Sets Using an Entropy-Based Measure
JL Medina-Franco, K Martinez-Mayorga, A Bender, T Scior
– QSAR & Combinatorial Science
(2009)
28,
1551
Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors.
JA Wilson, A Bender, T Kaya, PA Clemons
– J Chem Inf Model
(2009)
49,
2231
Multi-parameter phenotypic profiling: using cellular effects to characterize small-molecule compounds
Y Feng, TJ Mitchison, A Bender, DW Young, JA Tallarico
– Nat Rev Drug Discov
(2009)
8,
567
Plate-Based Diversity Selection Based on Empirical HTS Data to Enhance the Number of Hits and Their Chemical Diversity
SCK Sukuru, JL Jenkins, REJ Beckwith, J Scheiber, A Bender, D Mikhailov, JW Davies, M Glick
– Journal of Biomolecular Screening
(2009)
14,
690
Fishing the target of antitubercular compounds: in silico target deconvolution model development and validation.
P Prathipati, NL Ma, UH Manjunatha, A Bender
– Journal of Proteome Research
(2009)
8,
2788
The discovery of antibacterial agents using diversity-oriented synthesis
WRJD Galloway, A Bender, M Welch, DR Spring
– Chemical communications (Cambridge, England)
(2009)
2446
Mapping adverse drug reactions in chemical space.
J Scheiber, JL Jenkins, SCK Sukuru, A Bender, D Mikhailov, M Milik, K Azzaoui, S Whitebread, J Hamon, L Urban, M Glick, JW Davies
– J Med Chem
(2009)
52,
3103
Use of ligand based models for protein domains to predict novel molecular targets and applications to triage affinity chromatography data.
A Bender, D Mikhailov, M Glick, J Scheiber, JW Davies, S Cleaver, S Marshall, JA Tallarico, E Harrington, I Cornella-Taracido, JL Jenkins
– Journal of Proteome Research
(2009)
8,
2575
Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner
E van der Horst, Y Okuno, A Bender, AP Ijzerman
– J Chem Inf Model
(2009)
49,
348

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