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- Currently displaying 341 - 360 of 583 publications
How Consistent are Publicly Reported Cytotoxicity Data? Large-Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements
ChemMedChem
(2015)
11
57
(doi: 10.1002/cmdc.201500424)
Target prediction utilising negative bioactivity data covering large chemical space.
Journal of cheminformatics
(2015)
7
51
(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)
103
223
(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)
Plos One
(2015)
10
e0139798
(doi: 10.1371/journal.pone.0139798)
Quantitative study of the generational changes among relationship habits in highly educated Hungarian population
New Medicine
(2015)
19
100
(doi: 10.5604/14270994.1179855)
Development of Novel Triazolo-Thiadiazoles from Heterogeneous "Green" Catalysis as Protein Tyrosine Phosphatase 1B Inhibitors.
Sci Rep
(2015)
5
14195
(doi: 10.1038/srep14195)
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.
Bioinformatics
(2015)
32
85
Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives.
Drug discovery today
(2015)
21
225
(doi: 10.1016/j.drudis.2015.09.003)
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.
Journal of Cheminformatics
(2015)
7
45
(doi: 10.1186/s13321-015-0086-2)
Virtual Screening for Transition State Analogue Inhibitors of IRAP Based on Quantum Mechanically Derived Reaction Coordinates.
Journal of chemical information and modeling
(2015)
55
1984
(doi: 10.1021/acs.jcim.5b00359)
Synthesis of 1,2-benzisoxazole tethered 1,2,3-triazoles that exhibit anticancer activity in acute myeloid leukemia cell lines by inhibiting histone deacetylases, and inducing p21 and tubulin acetylation.
Bioorganic & Medicinal Chemistry
(2015)
23
6157
(doi: 10.1016/j.bmc.2015.07.069)
Synergy Maps: Exploring compound combinations using network-based visualization
Journal of Cheminformatics
(2015)
7
36
(doi: 10.1186/s13321-015-0090-6)
Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors
European journal of medicinal chemistry
(2015)
101
573
(doi: 10.1016/j.ejmech.2015.07.011)
Screening of quinoline, 1,3-benzoxazine, and 1,3-oxazine-based small molecules against isolated methionyl-tRNA synthetase and A549 and HCT116 cancer cells including an in silico binding mode analysis
Org Biomol Chem
(2015)
13
9381
(doi: 10.1039/c5ob00791g)
Using a human disease network for augmenting prior knowledge about diseases
Intelligent Data Analysis
(2015)
19
897
(doi: 10.3233/IDA-150750)
Metrabase: A cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling
J Cheminform
(2015)
7
31
(doi: 10.1186/s13321-015-0083-5)
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets.
Journal of Chemical Information and Modeling
(2015)
55
1413
(doi: 10.1021/acs.jcim.5b00101)
Synthesis and characterization of novel oxazines and demonstration that they specifically target cyclooxygenase 2
Bioorganic and Medicinal Chemistry Letters
(2015)
25
2931
(doi: 10.1016/j.bmcl.2015.05.047)
Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information
J Chem Theory Comput
(2015)
11
3446
(doi: 10.1021/acs.jctc.5b00153)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
Molecular Informatics
(2015)
34
357
(doi: 10.1002/minf.201400165)
