Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 321 - 340 of 562 publications
Author(s)
Publication title
Journal Name
Publication year
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)
SignaFish: A Zebrafish-Specific Signaling Pathway Resource.
K Csályi, D Fazekas, T Kadlecsik, D Türei, L Gul, B Horváth, D Módos, A Demeter, N Pápai, K Lenti, P Csermely, T Vellai, T Korcsmáros, M Varga
Zebrafish
(2016)
13
(doi: 10.1089/zeb.2016.1277)
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)
Bioalerts: A python library for the derivation of structural alerts from bioactivity and toxicity data sets
I Cortes-Ciriano
Journal of cheminformatics
(2016)
8
(doi: 10.1186/s13321-016-0125-7)
Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data.
CHG Allen, A Koutsoukas, I Cortés-Ciriano, DS Murrell, TE Malliavin, RC Glen, A Bender
Toxicol Res (Camb)
(2016)
5
(doi: 10.1039/c5tx00406c)
Analysis of Iterative Screening with Stepwise Compound Selection Based on Novartis In-house HTS Data
S Paricharak, AP IJzerman, A Bender, F Nigsch
ACS chemical biology
(2016)
11
(doi: 10.1021/acschembio.6b00029)
Global Mapping of Traditional Chinese Medicine into Bioactivity Space and Pathways Annotation Improves Mechanistic Understanding and Discovers Relationships between Therapeutic Action (Sub)classes
SZ Mohamad Zobir, F Mohd Fauzi, S Liggi, G Drakakis, X Fu, T-P Fan, A Bender
Evidence-based Complementary and Alternative Medicine
(2016)
2016
(doi: 10.1155/2016/2106465)
Systematic selection of small molecules to promote differentiation of embryonic stem cells and experimental validation for generating cardiomyocytes.
Y KalantarMotamedi, M Peymani, H Baharvand, MH Nasr-Esfahani, A Bender
Cell death discovery
(2016)
2
(doi: 10.1038/cddiscovery.2016.7)
Current Trends in Drug Sensitivity Prediction
I Cortes-Ciriano, LH Mervin, A Bender
CURRENT PHARMACEUTICAL DESIGN
(2016)
22
(doi: 10.1174/1381611811666161016154430)
Nano-cuprous oxide catalyzed one-pot synthesis of a carbazole-based STAT3 inhibitor: a facile approach via intramolecular C-N bond formation reactions
CP Baburajeev, CD Mohan, GS Patil, S Rangappa, V Pandey, A Sebastian, JE Fuchs, A Bender, PE Lobie, B Basappa, KS Rangappa
RSC Advances
(2016)
6
(doi: 10.1039/c6ra01906d)
Answering scientific questions with linked European nanosafety data
E Willighagen, M Rautenberg, D Gebele, L Rieswijk, F Ehrhart, J Chang, G Drakakis, P Nymark, P Kohonen, G Owen, H Sarimveis, C Helma, N Jeliazkova
Ceur Workshop Proceedings
(2016)
1795
Nano-MoO3-mediated synthesis of bioactive thiazolidin-4-ones acting as anti-bacterial agents and their mode-of-action analysis using in silico target prediction, docking and similarity searching
KH Kumar, S Paricharak, CD Mohan, H Bharathkumar, GP Nagabhushana, DK Rajashekar, GT Chandrappa, A Bender, B Basappa, KS Rangappa
New Journal of Chemistry
(2016)
40
(doi: 10.1039/c5nj02729b)
Improved Chemical Structure-Activity Modeling Through Data Augmentation
I Cortes-Ciriano, A Bender
J Chem Inf Model
(2015)
55
(doi: 10.1021/acs.jcim.5b00570)
ARWAR: A network approach for predicting Adverse Drug Reactions.
H Rahmani, G Weiss, O Méndez-Lucio, A Bender
Computers in biology and medicine
(2015)
68
(doi: 10.1016/j.compbiomed.2015.11.005)
How Consistent are Publicly Reported Cytotoxicity Data? Large‐Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements
I Cortés-Ciriano, A Bender
Chemmedchem
(2015)
11
(doi: 10.1002/cmdc.201500424)
Target prediction utilising negative bioactivity data covering large chemical space.
LH Mervin, AM Afzal, G Drakakis, R Lewis, O Engkvist, A Bender
Journal of cheminformatics
(2015)
7
(doi: 10.1186/s13321-015-0098-y)
Corrigendum to “Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors” [Eur. J. Med. Chem. 101 (2015) 573–583] (European Journal of Medicinal Chemistry (2015) 101 (573–583), (S0223523415301434), (10.1016/j.ejmech.2015.07.011))
D de Lucia, OM Lucio, B Musio, A Bender, M Listing, S Dennhardt, A Koeberle, U Garscha, R Rizzo, S Manfredini, O Werz, SV Ley
European Journal of Medicinal Chemistry
(2015)
103
(doi: 10.1016/j.ejmech.2015.08.050)
A nano-MgO and ionic liquid-catalyzed 'green' synthesis protocol for the development of adamantyl-imidazolo-thiadiazoles as anti-tuberculosis agents targeting sterol 14α-demethylase (CYP51)
S Anusha, B Cp, CD Mohan, J Mathai, S Rangappa, S Mohan, Chandra, S Paricharak, L Mervin, JE Fuchs, M M, A Bender, Basappa, KS Rangappa
PloS one
(2015)
10
(doi: 10.1371/journal.pone.0139798)
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
(doi: 10.5604/14270994.1179855)
Yusuf Hamied Department of Chemistry
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