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- Currently displaying 361 - 380 of 560 publications
Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling
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
Bioorganic & 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.
J Chem Inf Model
(2015)
55
251
(doi: 10.1021/ci500721x)
Autophagy Regulatory Network-A systems-level bioinformatics resource for studying the mechanism and regulation of autophagy
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.
Journal of Chemical Information and Modeling
(2015)
55
343
(doi: 10.1021/ci5005465)
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.
J Cheminform
(2015)
7
1
(doi: 10.1186/s13321-014-0049-z)
Efficient and Selective Palladium-Catalysed C-3 Urea Couplings to 3,5-Dichloro-2(1H)-pyrazinones
European Journal of Organic Chemistry
(2015)
2015
978
(doi: 10.1002/ejoc.201403405)
Computational methods for small molecule selection in stem cell differentiation
European Pharmaceutical Review
(2015)
20
25
Polypharmacology modelling using proteochemometrics (PCM): recent methodological developments, applications to target families, and future prospects
RSC Medicinal Chemistry
(2015)
6
24
(doi: 10.1039/c4md00216d)
Identification of the first surrogate agonists for the G protein-coupled receptor GPR132
RSC Advances
(2015)
5
48551
(doi: 10.1039/c5ra04804d)
MOLPRINT 2D-based identification and synthesis of novel chromene based small molecules that target PLA2: Validation through chemo- and bioinformatics approaches
RSC Advances
(2015)
5
89797
(doi: 10.1039/c5ra13085a)
Which kinase to hit in NCI-60? From a selectivity problem to a multitarget solution
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2015)
250
A one pot synthesis of novel bioactive tri- substitute-condensed-imidazopyridines that targets snake venom phospholipase A2
PloS one
(2015)
10
e0131896
(doi: 10.1371/journal.pone.0131896)
Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials.
Org Biomol Chem
(2015)
13
10681
(doi: 10.1039/c5ob01479d)
Novel synthetic coumarins that targets NF-κB in Hepatocellular carcinoma
Bioorganic & medicinal chemistry letters
(2014)
25
893
(doi: 10.1016/j.bmcl.2014.12.065)
Extending in silico mechanism-of-action analysis by annotating targets with pathways: application to cellular cytotoxicity readouts
Future medicinal chemistry
(2014)
6
2029
(doi: 10.4155/FMC.14.137)
Target Fishing: A Single-Label or Multi-Label Problem?
arXiv
(2014)
Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Arylsulfonamides
ChemistryOpen
(2014)
3
256
(doi: 10.1002/open.201402027)
A community computational challenge to predict the activity of pairs of compounds
Nature Biotechnology
(2014)
32
1213
(doi: 10.1038/nbt.3052)
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
Integrative biology : quantitative biosciences from nano to macro
(2014)
6
1023
(doi: 10.1039/c4ib00175c)
