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- Currently displaying 381 - 400 of 561 publications
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 : a European journal of chemical biology
(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
Synthesis and biological evaluation of tetrahydropyridinepyrazoles ('PFPs') as inhibitors of STAT3 phosphorylation
– RSC Medicinal Chemistry
(2014)
5,
32
(doi: 10.1039/c3md00119a)
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features
– Integrative Biology
(2014)
6,
1023
(doi: 10.1039/c4ib00175c)
CanSAR: Updated cancer research and drug discovery knowledgebase
– Nucleic Acids Research
(2014)
42,
(doi: 10.1093/nar/gkt1182)
Comparative mode-of-action analysis following manual and automated phenotype detection in Xenopus laevis
– RSC Medicinal Chemistry
(2014)
5,
386
(doi: 10.1039/c3md00313b)
Synthesis, biological evaluation and in silico and in vitro mode-of-action analysis of novel dihydropyrimidones targeting PPAR-γ
– RSC Adv.
(2014)
4,
45143
(doi: 10.1039/c4ra08713e)
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space
– Journal of chemical information and modeling
(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
– J Cheminform
(2013)
5,
49
(doi: 10.1186/1758-2946-5-49)
canSAR: updated cancer research and drug discovery knowledgebase.
– Nucleic acids research
(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
International chemical identifier for reactions (RInChI).
– Journal of cheminformatics
(2013)
5,
45
(doi: 10.1186/1758-2946-5-45)
Design, synthesis, and biological evaluation of an allosteric inhibitor of HSET that targets cancer cells with supernumerary centrosomes.
– Chem Biol
(2013)
20,
1399
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)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
– J Cheminform
(2013)
5,
42
(doi: 10.1186/1758-2946-5-42)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets
– Journal of Cheminformatics
(2013)
5,
42
(doi: 10.1186/1758-2946-5-41)
Decarboxylative palladium(II)-catalyzed synthesis of aryl amidines from aryl carboxylic acids: development and mechanistic investigation.
– Chemistry
(2013)
19,
13803
(doi: 10.1002/chem.201301809)