Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 461 - 480 of 562 publications
Author(s)
Publication title
Journal Name
Publication year
P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set
Z Wang, Y Chen, H Liang, A Bender, RC Glen, A Yan
J Chem Inf Model
(2011)
51
(doi: 10.1021/ci2001583)
Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis-Diazacyclic Libraries
F López-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco
Chemical Biology and Drug Design
(2011)
77
(doi: 10.1111/j.1747-0285.2011.01100.x)
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, A Pandey, S Novotarskyi, R Körner, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, V Prokopenko, V Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, I Baskin, V Palyulin, E Radchenko, W Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, I Tetko
Journal of Cheminformatics
(2011)
3
(doi: 10.1186/1758-2946-3-s1-p20)
Diversity-oriented synthesis of macrocyclic peptidomimetics.
A Isidro-Llobet, T Murillo, P Bello, A Cilibrizzi, JT Hodgkinson, WRJD Galloway, A Bender, M Welch, DR Spring
Proceedings of the National Academy of Sciences
(2011)
108
(doi: 10.1073/pnas.1015267108)
Collaboration-Based Function Prediction in Protein-Protein Interaction Networks
H Rahmani, H Blockeel, A Bender
Lecture Notes in Computer Science
(2011)
7014
(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
(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)
Computational Approaches in Cheminformatics and Bioinformatics
R Guha, A Bender
Computational Approaches in Cheminformatics and Bioinformatics
(2011)
Combining Aggregation with Pareto Optimization: A Case Study in Evolutionary Molecular Design
JW Kruisselbrink, MTM Emmerich, T Bäck, A Bender, AP IJzerman, E van der Horst
Lecture Notes in Computer Science
(2010)
5467 LNCS
(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
(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 Opin Drug Discov
(2010)
5
(doi: 10.1517/17460441.2010.517832)
Bayesian methods in virtual screening and chemical biology.
A Bender
Methods in Molecular Biology
(2010)
672
(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
Nonsubjective clustering scheme for multiconformer databases
AB Yongye, A Bender, K Martinez-Mayorga
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
240
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
(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
(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
(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
(doi: 10.1002/pro.350)
Metabolite identification pipeline based on MS fragmentation
M Rojas-Cherto, JE Peironcely, PT Kasper, A Bender, J-L Faulon, T Reijmers, L Coulier, R Vreeken, T Hankemeier
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
239
Preface
J-L Faulon, A Bender
(2010)
Yusuf Hamied Department of Chemistry
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