Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 361 - 380 of 556 publications
Author(s)
Publication title
Journal Name
Publication year
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
(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
(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
(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
J Cheminform
(2015)
7
(doi: 10.1186/s13321-014-0049-z)
Efficient and Selective Palladium-Catalysed C-3 Urea Couplings to 3,5-Dichloro-2(1H)-pyrazinones
AK Belfrage, J Gising, F Svensson, E Åkerblom, C Sköld, A Sandström
European Journal of Organic Chemistry
(2015)
2015
(doi: 10.1002/ejoc.201403405)
Computational methods for small molecule selection in stem cell differentiation
A Bender, YK Motamedi, M Peymani, MH Nasr-Esfahani
European Pharmaceutical Review
(2015)
20
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
Identification of the first surrogate agonists for the G protein-coupled receptor GPR132
MA Shehata, HB Christensen, V Isberg, DS Pedersen, A Bender, H Bräuner-Osborne, DE Gloriam
Rsc Advances
(2015)
5
(doi: 10.1039/c5ra04804d)
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
(doi: 10.1039/c5ob01479d)
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, B Basappa, N Swamy S, A Bender, KS Rangappa
RSC Advances
(2015)
5
(doi: 10.1039/c5ra13085a)
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
(doi: 10.1371/journal.pone.0131896)
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
Medchemcomm
(2015)
6
(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
Bioorganic & medicinal chemistry letters
(2014)
25
(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
(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)
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
(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
Nat Biotechnol
(2014)
32
(doi: 10.1038/nbt.3052)
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
(doi: 10.1039/c4ib00175c)
Palladium(II)-catalyzed desulfitative synthesis of aryl ketones from sodium arylsulfinates and nitriles: scope, limitations, and mechanistic studies.
B Skillinghaug, C Sköld, J Rydfjord, F Svensson, M Behrends, J Sävmarker, PJR Sjöberg, M Larhed
The Journal of organic chemistry
(2014)
79
(doi: 10.1021/jo501875n)
Development of a Novel Azaspirane That Targets the Janus Kinase-Signal Transducer and Activator of Transcription (STAT) Pathway in Hepatocellular Carcinoma in Vitro and in Vivo
CD Mohan, H Bharathkumar, KC Bulusu, V Pandey, S Rangappa, JE Fuchs, MK Shanmugam, X Dai, F Li, A Deivasigamani, KM Hui, AP Kumar, PE Lobie, A Bender, Basappa, G Sethi, KS Rangappa
The Journal of biological chemistry
(2014)
289
(doi: 10.1074/jbc.M114.601104)
Yusuf Hamied Department of Chemistry
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