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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 301 - 320 of 557 publications
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,
e0153155
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,
541
Bioalerts: A python library for the derivation of structural alerts from bioactivity and toxicity data sets
I Cortes-Ciriano
– Journal of Cheminformatics
(2016)
8,
13
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
– Toxicology Research
(2016)
5,
883
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,
1255
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,
1
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,
16007
Nano-MoO 3 -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, Basappa, KS Rangappa
– New Journal of Chemistry
(2016)
40,
2189
Current Trends in Drug Sensitivity Prediction
I Cortes-Ciriano, LH Mervin, A Bender
– CURRENT PHARMACEUTICAL DESIGN
(2016)
22,
6918
Modeling Polypharmacological Profiles by Affinity Fingerprinting
A Peragovics, Z Simon, A Malnasi-Csizmadia, A Bender
– Curr Pharm Des
(2016)
22,
6885
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-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, Basappa, KS Rangappa
– RSC Advances
(2016)
6,
36775
CompArAtiVe stUdy oF hyGiene hABits in three diFFerent GroUps in hUnGAry
C Földvári-Nagy, KC Földvári-Nagy, D Módos, K Lenti
– New Medicine
(2016)
20,
140
Understanding cytotoxicity in high-throughput screening collections using an in silico polypharmacological prediction protocol
L Mervin, Q Cao, I Barrett, M Firth, D Murray, O Engkvist, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
252,
Improved Chemical Structure–Activity Modeling Through Data Augmentation
I Cortes-Ciriano, A Bender
– Journal of chemical information and modeling
(2015)
55,
2682
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,
101
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,
57
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,
51
Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors (vol 101, pg 573, 2015)
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,
223
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,
e0139798