Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 301 - 320 of 560 publications
Author(s)
Publication title
Journal Name
Publication year
Anti-mesothelioma mechanism of action studies of a complex Cynara scolymus fraction using in silico target prediction and gene expression profiling
N Sharma, C Pulito, G Klambauer, L Mattoli, S Strano, G Blandino, J Lucci, A Bender
Planta medica
(2016)
82
(doi: 10.1055/s-0036-1596242)
Identification of critical paralog groups with indispensable roles in the regulation of signaling flow
D Modos, J Brooks, D Fazekas, E Ari, T Vellai, P Csermely, T Korcsmaros, K Lenti
Scientific reports
(2016)
6
(doi: 10.1038/srep38588)
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: Reliability-density neighbourhood
N Aniceto, AA Freitas, A Bender, T Ghafourian
Journal of Cheminformatics
(2016)
8
(doi: 10.1186/s13321-016-0182-y)
Diversity selection, screening and quantitative structure-activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody.
O-O Oyetayo, O Méndez-Lucio, A Bender, H Kiefer
Eur J Pharm Sci
(2016)
97
(doi: 10.1016/j.ejps.2016.11.016)
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.
S Paricharak, O Méndez-Lucio, A Chavan Ravindranath, A Bender, AP IJzerman, GJP van Westen
Brief Bioinform
(2016)
19
(doi: 10.1093/bib/bbw105)
The Impact of Environmental and Endogenous Damage on Somatic Mutation Load in Human Skin Fibroblasts
N Saini, SA Roberts, LJ Klimczak, K Chan, SA Grimm, S Dai, DC Fargo, JC Boyer, WK Kaufmann, JA Taylor, E Lee, I Cortes-Ciriano, PJ Park, SH Schurman, EP Malc, PA Mieczkowski, DA Gordenin
Plos Genetics
(2016)
12
(doi: 10.1371/journal.pgen.1006385)
Predicting Genes Involved in Human Cancer Using Network Contextual Information.
H Rahmani, H Blockeel, A Bender
Journal of integrative bioinformatics
(2016)
9
(doi: 10.1515/jib-2012-210)
Simultaneous Prediction of four ATP-binding Cassette Transporters' Substrates Using Multi-label QSAR.
N Aniceto, AA Freitas, A Bender, T Ghafourian
Molecular informatics
(2016)
35
(doi: 10.1002/minf.201600036)
Analysis of Differential Efficacy and Affinity of GABAA (α1/α2) Selective Modulators
QU Ain, RM Owen, K Omoto, R Torella, KC Bulusu, DC Pryde, RC Glen, JE Fuchs, A Bender
Molecular Pharmaceutics
(2016)
13
(doi: 10.1021/acs.molpharmaceut.6b00813)
A molecular portrait of microsatellite instability across multiple cancers
I Cortes-Ciriano, S Lee, W-Y Park, T-M Kim, PJ Park
(2016)
(doi: 10.1101/079152)
Data-Driven Derivation of an "Informer Compound Set" for Improved Selection of Active Compounds in High-Throughput Screening.
S Paricharak, AP IJzerman, JL Jenkins, A Bender, F Nigsch
Journal of Chemical Information and Modeling
(2016)
56
(doi: 10.1021/acs.jcim.6b00244)
eNanoMapper - A database and ontology framework for design and safety assessment of nanomaterials
G Kilic, B Fadeel, L Farcal, H Sarimveis, P Doganis, G Drakakis, G Tsiliki, C Chomenidis, C Helma, M Rautenberg, D Gebele, N Jeliazkova, N Kochev, G Owen, J Chang, EL Willighagen, F Ehrhart, L Rieswijk, V Hongisto, P Nymark, P Kohonen, R Grafstrom, B Hardy
TOXICOLOGY LETTERS
(2016)
258
Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection
LH Mervin, Q Cao, IP Barrett, MA Firth, D Murray, L McWilliams, M Haddrick, M Wigglesworth, O Engkvist, A Bender
ACS Chemical Biology
(2016)
11
(doi: 10.1021/acschembio.6b00538)
eNanoMapper - A database and ontology framework for design and safety assessment of nanomaterials
G Kilic, B Fadeel, L Farcal, H Sarimveis, P Doganis, G Drakakis, G Tsiliki, C Chomenidis, C Helma, M Rautenberg, D Gebele, N Jeliazkova, N Kochev, G Owen, J Chang, EL Willighagen, F Ehrhart, L Rieswijk, V Hongisto, P Nymark, P Kohonen, R Grafström, B Hardy
Toxicology Letters
(2016)
258
(doi: 10.1016/j.toxlet.2016.06.1481)
Understanding the mode-of-action of Cassia auriculata via in silico and in vivo studies towards validating it as a long term therapy for type II diabetes.
F Mohd Fauzi, CM John, A Karunanidhi, HY Mussa, R Ramasamy, A Adam, A Bender
Journal of ethnopharmacology
(2016)
197
(doi: 10.1016/j.jep.2016.07.058)
Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR
I Cortes-Ciriano
J Chem Inf Model
(2016)
56
(doi: 10.1021/acs.jcim.6b00136)
Synthesis and in vitro evaluation of hydrazinyl phthalazines against malaria parasite, Plasmodium falciparum
G Subramanian, CP Babu Rajeev, CD Mohan, A Sinha, TTT Chu, S Anusha, H Ximei, JE Fuchs, A Bender, KS Rangappa, R Chandramohanadas, Basappa
Bioorganic and Medicinal Chemistry Letters
(2016)
26
(doi: 10.1016/j.bmcl.2016.05.049)
Decision Trees for Continuous Data and Conditional Mutual Information as a Criterion for Splitting Instances
G Drakakis, S Moledina, C Chomenidis, P Doganis, H Sarimveis
Combinatorial Chemistry & High Throughput Screening
(2016)
19
(doi: 10.2174/1386207319666160414105217)
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
U Fechner, C de Graaf, AE Torda, S Güssregen, A Evers, H Matter, G Hessler, NJ Richmond, P Schmidtke, MHS Segler, MP Waller, S Pleik, J-E Shea, Z Levine, R Mullen, K van den Broek, M Epple, H Kuhn, A Truszkowski, A Zielesny, JH Fraaije, RS Gracia, SM Kast, KC Bulusu, A Bender, A Yosipof, O Nahum, H Senderowitz, T Krotzky, R Schulz, G Wolber, S Bietz, M Rarey, MO Zimmermann, A Lange, M Ruff, J Heidrich, I Onlia, TE Exner, FM Boeckler, M Bermudez, DS Firaha, O Hollóczki, B Kirchner, CS Tautermann, A Volkamer, S Eid, S Turk, F Rippmann, S Fulle, N Saleh, G Saladino, FL Gervasio, E Haensele, L Banting, DC Whitley, JS-D Oliveira Santos, R Bureau, T Clark, A Sandmann, H Lanig, P Kibies, J Heil, F Hoffgaard, R Frach, J Engel, S Smith, D Basu, D Rauh, O Kohlbacher, FM Boeckler, JW Essex, MS Bodnarchuk, GA Ross, AR Finkelmann, AH Göller, G Schneider, T Husch, C Schütter, A Balducci, M Korth, F Ntie-Kang, S Günther, W Sippl, LM Mbaze, F Ntie-Kang, CV Simoben, LL Lifongo, F Ntie-Kang, P Judson, J Barilla, MV Lokajíček, H Pisaková, P Simr, N Kireeva, A Petrov, D Ostroumov, VP Solovev, VS Pervov, N-O Friedrich, K Sommer, M Rarey, J Kirchmair, E Proschak, J Weber, D Moser, L Kalinowski, J Achenbach, M Mackey, T Cheeseright, G Renner, G Renner, TC Schmidt, J Schram, M Egelkraut-Holtus, A van Oeyen, T Kalliokoski, D Fourches, A Ibezim, CJ Mbah, UM Adikwu, NJ Nwodo, A Steudle, BB Masek, S Nagy, D Baker, F Soltanshahi, R Dorfman, K Dubrucq, H Patel, O Koch, F Mrugalla, SM Kast, QU Ain, JE Fuchs, RM Owen, K Omoto, R Torella, DC Pryde, R Glen, A Bender, P Hošek, V Spiwok, LH Mervin, I Barrett, M Firth, DC Murray, L McWilliams, Q Cao, O Engkvist, D Warszycki, M Śmieja, AJ Bojarski, N Aniceto, A Freitas, T Ghafourian, G Herrmann, V Eigner-Pitto, A Naß, R Kurczab, AJ Bojarski, A Lange, MB Günther, S Hennig, FM Büttner, C Schall, A Sievers-Engler, F Ansideri, P Koch, T Stehle, S Laufer, FM Böckler, B Zdrazil, F Montanari, GF Ecker, C Grebner, A Hogner, J Ulander, K Edman, V Guallar, C Tyrchan, J Ulander, C Tyrchan, W Klute, F Bergström, C Kramer, QD Nguyen, R Frach, P Kibies, S Strohfeldt, S Böttcher, T Pongratz, D Horinek, SM Kast, B Rupp, R Al-Yamori, M Lisurek, R Kühne, F Furtado, K van den Broek, L Wessjohann, M Mathea, K Baumann, SZ Mohamad-Zobir, X Fu, T-P Fan, A Bender, MA Kuhn, CA Sotriffer, A Zoufir, X Li, L Mervin, E Berg, M Polokoff, WD Ihlenfeldt, WD Ihlenfeldt, J Pretzel, Z Alhalabi, R Fraczkiewicz, M Waldman, RD Clark, N Shaikh, P Garg, A Kos, H-J Himmler, A Sandmann, C Jardin, H Sticht, TB Steinbrecher, M Dahlgren, D Cappel, T Lin, L Wang, G Krilov, R Abel, R Friesner, W Sherman, IA Pöhner, J Panecka, RC Wade, S Bietz, KT Schomburg, M Hilbig, M Rarey, C Jäger, V Wieczorek, LM Westerhoff, OY Borbulevych, H-U Demuth, M Buchholz, D Schmidt, T Rickmeyer, T Krotzky, P Kolb, S Mittal, E Sánchez-García, MS Nogueira, TB Oliveira, FB da Costa, TJ Schmidt
Journal of cheminformatics
(2016)
8
(doi: 10.1186/s13321-016-0119-5)
Trisubstituted-Imidazoles Induce Apoptosis in Human Breast Cancer Cells by Targeting the Oncogenic PI3K/Akt/mTOR Signaling Pathway.
CD Mohan, V Srinivasa, S Rangappa, L Mervin, S Mohan, S Paricharak, S Baday, F Li, MK Shanmugam, A Chinnathambi, ME Zayed, SA Alharbi, A Bender, G Sethi, Basappa, KS Rangappa
Plos One
(2016)
11
(doi: 10.1371/journal.pone.0153155)
Yusuf Hamied Department of Chemistry
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