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- Currently displaying 361 - 380 of 562 publications
Proteochemometric modelling coupled to in silico target prediction: An integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
J Cheminform
(2015)
7
15
(doi: 10.1186/s13321-015-0063-9)
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.
BMC Bioinformatics
(2015)
16
93
(doi: 10.1186/s12859-015-0518-z)
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.
Mol Inform
(2015)
34
626
(doi: 10.1002/minf.201400166)
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)
Analysing Multitarget Activity Landscapes using Protein-Ligand Interaction Fingerprints: Interaction cliffs
Journal of Chemical Information and Modeling
(2015)
55
251
(doi: 10.1021/ci500721x)
Autophagy regulatory network - A systemslevel 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
Journal of cheminformatics
(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
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)
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)
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)
Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials.
Organic & Biomolecular Chemistry
(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 Med Chem
(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)
