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Yusuf Hamied Department of Chemistry

 
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
– Molecular Informatics
(2015)
34,
357
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.
JE Fuchs, A Bender, RC Glen
– Molecular informatics
(2015)
34,
626
Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling
I Cortes-Ciriano, GJP van Westen, DS Murrell, EB Lenselink, A Bender, TE Malliavin
– BMC bioinformatics
(2015)
16,
a4
Microwave-assisted synthesis, characterization and cytotoxic studies of novel estrogen receptor α ligands towards human breast cancer cells
H Bharathkumar, CD Mohan, H Ananda, JE Fuchs, F Li, S Rangappa, M Surender, KC Bulusu, KS Girish, G Sethi, A Bender, Basappa, KS Rangappa
– Bioorganic & medicinal chemistry letters
(2015)
25,
1804
Analysing Multitarget Activity Landscapes using Protein-Ligand Interaction Fingerprints: Interaction cliffs
O Méndez-Lucio, AJ Kooistra, C de Graaf, A Bender, JL Medina-Franco
– Journal of chemical information and modeling
(2015)
55,
251
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.
I Cortes-Ciriano, DS Murrell, GJ van Westen, A Bender, TE Malliavin
– J Cheminform
(2015)
7,
1
Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project
B Verbist, G Klambauer, L Vervoort, W Talloen, QSTAR Consortium, Z Shkedy, O Thas, A Bender, HWH Göhlmann, S Hochreiter
– Drug Discov Today
(2015)
20,
505
Computational methods for small molecule selection in stem cell differentiation
A Bender, YK Motamedi, M Peymani, MH Nasr-Esfahani
– European Pharmaceutical Review
(2015)
20,
25
Comparing Global and Local Likelihood Score Thresholds in Multiclass Laplacian-Modified Naive Bayes Protein Target Prediction
G Drakakis, A Koutsoukas, SC Brewerton, MJ Bodkin, DA Evans, A Bender
– Combinatorial Chemistry & High Throughput Screening
(2015)
18,
323
Identification of the first surrogate agonists for the G protein-coupled receptor GPR132
MA Shehata, H Belcik Christensen, V Isberg, D Sejer Pedersen, A Bender, H Bräuner-Osborne, DE Gloriam
– RSC Advances
(2015)
5,
48551
Which kinase to hit in NCI-60? From a selectivity problem to a multitarget solution
OM Lucio, AC Ravindranath, Q Ul Ain, K Birchall, C Mpamhanga, S Knapp, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2015)
250,
Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials
S Anusha, A Sinha, CP Babu Rajeev, TTT Chu, J Mathai, H Ximei, JE Fuchs, N Shivananju, A Bender, PR Preiser, KS Rangappa, Basappa, R Chandramohanadas
– Organic and Biomolecular Chemistry
(2015)
13,
10681
MOLPRINT 2D-based identification and synthesis of novel chromene based small molecules that target PLA2: Validation through chemo- and bioinformatics approaches
HK Keerthy, HK Vivek, H Bharathkumar, S Rangappa, KC Bulusu, LH Mervin, JE Fuchs, BS Priya, Basappa, N Swamy S, A Bender, KS Rangappa
– RSC Advances
(2015)
5,
89797
A One Pot Synthesis of Novel Bioactive Tri-Substitute-Condensed-Imidazopyridines that Targets Snake Venom Phospholipase A2.
NC Anilkumar, MS Sundaram, CD Mohan, S Rangappa, KC Bulusu, JE Fuchs, KS Girish, A Bender, Basappa, KS Rangappa
– PLoS One
(2015)
10,
e0131896
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, AP Ijzerman, G Wohlfahrt, P Prusis, TE Malliavin, GJP Van Westen, A Bender
– RSC Medicinal Chemistry
(2015)
6,
24
Novel synthetic coumarins that targets NF-κB in Hepatocellular carcinoma
M Neelgundmath, KR Dinesh, CD Mohan, F Li, X Dai, KS Siveen, S Paricharak, DJ Mason, JE Fuchs, G Sethi, A Bender, KS Rangappa, O Kotresh, Basappa
– Bioorganic & medicinal chemistry letters
(2014)
25,
893
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts.
S Liggi, G Drakakis, A Koutsoukas, I Cortes-Ciriano, P Martínez-Alonso, TE Malliavin, A Velazquez-Campoy, SC Brewerton, MJ Bodkin, DA Evans, RC Glen, JA Carrodeguas, A Bender
– Future medicinal chemistry
(2014)
6,
2029
Target Fishing: A Single-Label or Multi-Label Problem?
AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen
– arXiv
(2014)
A community computational challenge to predict the activity of pairs of compounds
M Bansal, J Yang, C Karan, MP Menden, JC Costello, H Tang, G Xiao, Y Li, J Allen, R Zhong, B Chen, M Kim, T Wang, LM Heiser, R Realubit, M Mattioli, MJ Alvarez, Y Shen, NCI-DREAM Community, D Gallahan, D Singer, J Saez-Rodriguez, Y Xie, G Stolovitzky, A Califano, NCI-DREAM Community
– Nat Biotechnol
(2014)
32,
1213
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
QU Ain, O Méndez-Lucio, ICO Ciriano, T Malliavin, GJP van Westen, A Bender
– Integrative biology : quantitative biosciences from nano to macro
(2014)
6,
1023