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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 461 - 480 of 559 publications
Collaboration-Based Function Prediction in Protein-Protein Interaction Networks
H Rahmani, H Blockeel, A Bender
– Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
(2011)
7014,
318
(doi: 10.1007/978-3-642-24800-9_30)
Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
GJP van Westen, JK Wegner, AP IJzerman, HWT van Vlijmen, A Bender
– MedChemComm
(2011)
2,
16
(doi: 10.1039/c0md00165a)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, C Schwab, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV Tetko
– Journal of Computer-Aided Molecular Design
(2011)
1
Combining aggregation with Pareto optimization: A case study in evolutionary molecular design
JW Kruisselbrink, MTM Emmerich, T Back, A Bender, AP IJzerman, E van der Horst
– Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
(2010)
5467,
453
(doi: 10.1007/978-3-642-01020-0_36)
Virtual activity profiling of bioactive molecules by 1D fingerprinting
A Sebastian, A Bender, V Ramakrishnan
– Molecular informatics
(2010)
29,
773
(doi: 10.1002/minf.201000075)
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)
Nonsubjective clustering scheme for multiconformer databases
AB Yongye, A Bender, K Martinez-Mayorga
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
240,
(link to publication)
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,
(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 Sci
(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
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(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)
Preface
J-L Faulon, A Bender
(2010)
VII
(link to publication)
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)
Databases: Compound bioactivities go public
A Bender
– Nature Chemical Biology
(2010)
6,
309
(doi: 10.1038/nchembio.354)
Handbook of Chemoinformatics Algorithms
(2010)
1
(doi: 10.1201/9781420082999)
Scaffold Diversity Analysis of Compound Daft 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)

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