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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 341 - 360 of 558 publications
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis
E Harigua-Souiai, I Cortes-Ciriano, N Desdouits, TE Malliavin, I Guizani, M Nilges, A Blondel, G Bouvier
– BMC Bioinformatics
(2015)
16,
93
(doi: 10.1186/s12859-015-0518-z)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
– Molecular informatics
(2015)
34,
357
(doi: 10.1002/minf.201400165)
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.
JE Fuchs, A Bender, RC Glen
– Molecular informatics
(2015)
34,
626
(doi: 10.1002/minf.201400166)
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
(doi: 10.1186/1471-2105-16-s3-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 and Medicinal Chemistry Letters
(2015)
25,
1804
(doi: 10.1016/j.bmcl.2015.01.030)
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 systemslevel 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
– J Chem Inf Model
(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
– J Cheminform
(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 Discovery 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)
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)
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)
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)
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)
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)
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
– Org Biomol Chem
(2015)
13,
10681
(doi: 10.1039/c5ob01479d)
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,
24
(doi: 10.1039/c4md00216d)
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 Naïve bayes protein target prediction
G Drakakis, A Koutsoukas, SC Brewerton, MJ Bodkin, DA Evans, A Bender
– Combinatorial Chemistry and High Throughput Screening
(2015)
18,
323
(doi: 10.2174/1386207318666150305145012)

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