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- Currently displaying 361 - 380 of 584 publications
A multi-label approach to target prediction taking ligand promiscuity into account.
J Cheminform
(2015)
7
24
(doi: 10.1186/s13321-015-0071-9)
Synthesis and characterization of novel oxazines and demonstration that they specifically target cyclooxygenase 2.
Bioorganic & Medicinal Chemistry Letters
(2015)
25
2931
(doi: 10.1016/j.bmcl.2015.05.047)
Targets of drugs are generally and targets of drugs having side effects are specifically good spreaders of human interactome perturbations
Scientific reports
(2015)
5
10182
(doi: 10.1038/srep10182)
Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project
Drug Discovery Today
(2015)
20
505
(doi: 10.1016/j.drudis.2014.12.014)
Comparing Global and Local Likelihood Score Thresholds in Multiclass Laplacian-Modified Naive Bayes Protein Target Prediction
Combinatorial Chemistry & High Throughput Screening
(2015)
18
323
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)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
Molecular informatics
(2015)
34
357
(doi: 10.1002/minf.201400165)
Cheminformatics research at the unilever centre for molecular science informatics cambridge
Molecular informatics
(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)
Analyzing 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)
Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project
Drug discovery today
(2015)
20
505
(doi: 10.1016/j.drudis.2014.12.014)
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)
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)
Computational methods for small molecule selection in stem cell differentiation
European Pharmaceutical Review
(2015)
20
25
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)
