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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 481 - 500 of 574 publications
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
(doi: 10.1517/17460441.2010.517832)
Bayesian Methods in Virtual Screening and Chemical Biology
A Bender
– Methods in molecular biology (Clifton, N.J.)
(2010)
672,
175
(doi: 10.1007/978-1-60761-839-3_7)
Scaffold diversity analysis using scaffold retrieval curves and an entropy-based measure
JL Medina-Franco, K Martinez-Mayorga, A Bender, T Scior
– ABSTR PAP AM CHEM S
(2010)
240,
(link to publication)
Nonsubjective clustering scheme for multiconformer databases
AB Yongye, A Bender, K Martinez-Mayorga
– ABSTR PAP AM CHEM S
(2010)
240,
(link to publication)
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
(doi: 10.1186/1471-2105-11-316)
Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble
AB Yongye, A Bender, K Martínez-Mayorga
– Journal of computer-aided molecular design
(2010)
24,
675
(doi: 10.1007/s10822-010-9365-1)
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
(doi: 10.1002/cmdc.201000024)
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 : a publication of the Protein Society
(2010)
19,
742
(doi: 10.1002/pro.350)
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
– ABSTR PAP AM CHEM S
(2010)
239,
(link to publication)
Knowledge-based and computational approaches to in vitro safety pharmacology
J Scheiber, A Bender, K Azzaoui, J Jenkins
(2010)
43,
297
(doi: 10.1002/9783527627448.ch13)
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
(link to publication)
Handbook of Chemoinformatics Algorithms
(2010)
1
(doi: 10.1201/9781420082999)
Preface
J-L Faulon, A Bender
(2010)
VII
(link to publication)
Databases: Compound bioactivities go public
A Bender
– Nature Chemical Biology
(2010)
6,
309
(doi: 10.1038/nchembio.354)
Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
JL Medina-Franco, K Martinez-Mayorga, A Bender, T Scior
– Molecular Informatics
(2009)
28,
1551
(doi: 10.1002/qsar.200960069)
A Scenario Implementation in R for SubtypeDiscovery Examplified on Chemoinformatics Data
F Colas, I Meulenbelt, JJ Houwing-Duistermaat, M Kloppenburg, I Watt, SA van Rooden, M Visser, J Marinus, EO Cannon, A Bender, JJ van Hilten, PE Slagboom, JN Kok
– Communications in Computer and Information Science
(2009)
17,
669
(doi: 10.1007/978-3-540-88479-8_48)
Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors.
JA Wilson, A Bender, T Kaya, PA Clemons
– Journal of chemical information and modeling
(2009)
49,
2231
(doi: 10.1021/ci900190z)
Chemogenomics: Looking at biology through the lens of chemistry
MR Doddareddy, GJP van Westen, E van der Horst, JE Peironcely, F Corthals, AP Ijzerman, M Emmerich, JL Jenkins, A Bender
– Statistical Analysis and Data Mining The ASA Data Science Journal
(2009)
2,
149
(doi: 10.1002/sam.10046)
A quantitative bgl operon model for E. coli requires bglF conformational change for sugar transport
P Chopra, A Bender
– Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
(2009)
5121 LNBI,
1
(doi: 10.1007/978-3-540-88765-2-1)
Multi-parameter phenotypic profiling: Using cellular effects to characterize small-molecule compounds
Y Feng, TJ Mitchison, A Bender, DW Young, JA Tallarico
– Nature reviews. Drug discovery
(2009)
8,
567
(doi: 10.1038/nrd2876)

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