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- Currently displaying 341 - 360 of 574 publications
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
Bioorg Med Chem
(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)
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
Organic & Biomolecular Chemistry
(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.
Journal of cheminformatics
(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.
J Chem Inf Model
(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.
Journal of Chemical Theory and Computation
(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)
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.
Bioorg Med Chem Lett
(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)
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules
Journal of cheminformatics
(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
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)
