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  • Currently displaying 361 - 380 of 573 publications
Analyzing 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
(doi: 10.1021/ci500721x)
Autophagy Regulatory Network - a systems-level bioinformatics resource for studying the mechanism and regulation of autophagy.
D Türei, L Földvári-Nagy, D Fazekas, D Módos, J Kubisch, T Kadlecsik, A Demeter, K Lenti, P Csermely, T Vellai, T Korcsmáros
– Autophagy
(2015)
11,
155
(doi: 10.4161/15548627.2014.994346)
Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data
M Lindh, F Svensson, W Schaal, J Zhang, C Sköld, P Brandt, A Karlén
– Journal of Chemical Information and Modeling
(2015)
55,
343
(doi: 10.1021/ci5005465)
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
I Cortes-Ciriano, DS Murrell, GJ van Westen, A Bender, TE Malliavin
– Journal of cheminformatics
(2015)
7,
1
(doi: 10.1186/s13321-014-0049-z)
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
(doi: 10.1016/j.drudis.2014.12.014)
Efficient and Selective Palladium‐Catalysed C‐3 Urea Couplings to 3,5‐Dichloro‐2(1H)‐pyrazinones
AK Belfrage, J Gising, F Svensson, E Akerblom, C Skold, A Sandstrom
– European Journal of Organic Chemistry
(2015)
2015,
978
(doi: 10.1002/ejoc.201403405)
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 & biomolecular chemistry
(2015)
13,
10681
(doi: 10.1039/c5ob01479d)
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
(doi: 10.2174/1386207318666150305145012)
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
(doi: 10.1039/c5ra04804d)
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
(doi: 10.1039/c5ra13085a)
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
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
(doi: 10.1371/journal.pone.0131896)
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,
(link to publication)
Quantitative study of the generational changes among relationship habits in highly educated Hungarian population
C Földvári-Nagy, D Módos, HJ Feith, K Lenti
– New Medicine
(2015)
19,
100
(doi: 10.5604/14270994.1179855)
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
(doi: 10.1039/c4md00216d)
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
– Bioorg Med Chem Lett
(2014)
25,
893
(doi: 10.1016/j.bmcl.2014.12.065)
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
(doi: 10.4155/fmc.14.137)
Target Fishing: A Single-Label or Multi-Label Problem?
AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen
– arXiv
(2014)
(link to publication)
Inhibition of Insulin‐Regulated Aminopeptidase (IRAP) by Arylsulfonamides
SR Borhade, U Rosenström, J Sävmarker, T Lundbäck, A Jenmalm-Jensen, K Sigmundsson, H Axelsson, F Svensson, V Konda, C Sköld, M Larhed, M Hallberg
– ChemistryOpen
(2014)
3,
256
(doi: 10.1002/open.201402027)
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
– Nature Biotechnology
(2014)
32,
1213
(doi: 10.1038/nbt.3052)

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