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- Currently displaying 401 - 420 of 585 publications
Proteochemometric modeling in a Bayesian framework.
Journal of cheminformatics
(2014)
6
35
(doi: 10.1186/1758-2946-6-35)
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window (vol 53, pg 1957, 2013)
Journal of Chemical Information and Modeling
(2014)
54
2180
(doi: 10.1021/ci500255v)
A community effort to assess and improve drug sensitivity prediction algorithms.
Nat Biotechnol
(2014)
32
1202
(doi: 10.1038/nbt.2877)
Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling
BMC Chemistry
(2014)
7
119
(doi: 10.1007/s12154-014-0112-2)
Biofragments: an approach towards predicting protein function using biologically related fragments and its application to Mycobacterium tuberculosis CYP126.
Chembiochem
(2014)
15
549
(doi: 10.1002/cbic.201300697)
Cancer stem cells display extremely large evolvability: alternating plastic and rigid networks as a potential Mechanism Network models, novel therapeutic target strategies, and the contributions of hypoxia, inflammation and cellular senescence
Semin Cancer Biol
(2014)
30
42
CanSAR: Updated cancer research and drug discovery knowledgebase
Nucleic Acids Research
(2014)
42
D1040
(doi: 10.1093/nar/gkt1182)
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features.
Integr Biol (Camb)
(2014)
6
1023
(doi: 10.1039/c4ib00175c)
Comparative mode-of-action analysis following manual and automated phenotype detection in Xenopus laevis
MedChemComm
(2014)
5
386
(doi: 10.1039/c3md00313b)
Synthesis and biological evaluation of tetrahydropyridinepyrazoles (‘PFPs’) as inhibitors of STAT3 phosphorylation
MedChemComm
(2014)
5
32
(doi: 10.1039/c3md00119a)
Synthesis, biological evaluation and in silico and in vitro mode-of-action analysis of novel dihydropyrimidones targeting PPAR-γ
Rsc Advances
(2014)
4
45143
(doi: 10.1039/c4ra08713e)
How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space
J. Chem. Inf. Model.
(2013)
54
230
(doi: 10.1021/ci400469u)
Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases.
Journal of cheminformatics
(2013)
5
49
(doi: 10.1186/1758-2946-5-49)
canSAR: updated cancer research and drug discovery knowledgebase.
Nucleic Acids Res
(2013)
42
D1040
(doi: 10.1093/nar/gkt1182)
Design, synthesis and biological evaluation of a novel allosteric inhibitor of HSET that damages cancer cells with supernumerary centrosomes.
Molecular Cancer Therapeutics
(2013)
12
B96
Design, synthesis, and biological evaluation of an allosteric inhibitor of HSET that targets cancer cells with supernumerary centrosomes
Cell Chemical Biology
(2013)
20
1399
International chemical identifier for reactions (RInChI).
Journal of Cheminformatics
(2013)
5
45
(doi: 10.1186/1758-2946-5-45)
Experimental Confirmation of New Drug-Target Interactions Predicted by Drug Profile Matching
J Med Chem
(2013)
56
8377
(doi: 10.1021/jm400813y)
Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts
Molecular Informatics
(2013)
32
1009
(doi: 10.1002/minf.201300102)
Temperature measurements with two different IR sensors in a continuous-flow microwave heated system.
Beilstein journal of organic chemistry
(2013)
9
2079
(doi: 10.3762/bjoc.9.244)
