Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 461 - 480 of 574 publications
Author(s)
Publication title
Journal Name
Publication year
Computational Approaches in Cheminformatics and Bioinformatics
R Guha, A Bender
Computational Approaches in Cheminformatics and Bioinformatics
(2011)
(doi: 10.1002/9781118131411)
Bridging Chemical and Biological Data: Implications for Pharmaceutical Drug Discovery
JL Jenkins, J Scheiber, D Mikhailov, A Bender, A Schuffenhauer, B Cornett, V Chan, J Kondracki, B Rohde, JW Davies
(2011)
(doi: 10.1002/9781118131411.ch2)
Substructure-Based Virtual Screening for Adenosine A 2A Receptor Ligands
E van der Horst, R van der Pijl, T Mulder-Krieger, A Bender, AP Ijzerman
Chemmedchem
(2011)
6
(doi: 10.1002/cmdc.201100369)
canSAR: an integrated cancer public translational research and drug discovery resource.
MD Halling-Brown, KC Bulusu, M Patel, JE Tym, B Al-Lazikani
Nucleic acids research
(2011)
40
(doi: 10.1093/nar/gkr881)
Libraries from Libraries: Comprehensive characterization of molecular diversity of bis-diazacyclic libraries
F Lopez-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2011)
242
Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space
E van der Horst, JE Peironcely, GJP van Westen, OO van den Hoven, WRJD Galloway, DR Spring, JK Wegner, HWT van Vlijmen, AP Ijzerman, JP Overington, A Bender
Current topics in medicinal chemistry
(2011)
11
(doi: 10.2174/156802611796391230)
Focus on Computational Chemistry
J Bajorath, ML Barreca, A Bender, R Bryce, M Hutter, C Laggner, C Laughton, Y Martin, J Mitchell, A Padova, S Renner, PM Selzer, W Sherman, W Sippl, C Taft, T Tuccinardi, G Vistoli, P Willett
Future medicinal chemistry
(2011)
3
(doi: 10.4155/fmc.11.57)
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
J Comput Aided Mol Des
(2011)
25
(doi: 10.1007/s10822-011-9440-2)
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)
From in silico target prediction to multi-target drug design: current databases, methods and applications.
A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, MP Young, JL Jenkins, M Glick, RC Glen, A Bender
J Proteomics
(2011)
74
(doi: 10.1016/j.jprot.2011.05.011)
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, AK Pandey, S Novotarskyi, R Körner, 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, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-De-Sousa, QY Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV 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
Proc Natl Acad Sci U S A
(2011)
108
(doi: 10.1073/pnas.1015267108)
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 & Drug Design
(2011)
77
(doi: 10.1111/j.1747-0285.2011.01100.x)
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)
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)
Computational Approaches in Cheminformatics and Bioinformatics
R Guha, A Bender
Computational Approaches in Cheminformatics and Bioinformatics
(2011)
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)
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 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)
Yusuf Hamied Department of Chemistry
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