Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window".
– J Chem Inf Model
(2014)
54,
2180
(DOI: 10.1021/ci500255v)
Proteochemometric modeling in a Bayesian framework.
– Journal of Cheminformatics
(2014)
6,
35
(DOI: 10.1186/1758-2946-6-35)
Synthesis and biological evaluation of tetrahydropyridinepyrazoles (‘PFPs’) as inhibitors of STAT3 phosphorylation
– MedChemComm
(2014)
5,
32
(DOI: 10.1039/c3md00119a)
Synthesis and characterization of novel 2-amino-chromene-nitriles that target Bcl-2 in acute myeloid leukemia cell lines.
– PLoS One
(2014)
9,
e107118
(DOI: 10.1371/journal.pone.0107118)
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)
Comparative mode-of-action analysis following manual and automated phenotype detection in Xenopus laevis
– MedChemComm
(2014)
5,
386
(DOI: 10.1039/c3md00313b)
Novel benzoxazine-based aglycones block glucose uptake in vivo by inhibiting glycosidases.
– PLoS One
(2014)
9,
e102759
(DOI: 10.1371/journal.pone.0102759)
Synthesis, biological evaluation and in silico and in vitro mode-of-action analysis of novel dihydropyrimidones targeting PPAR-gamma
– RSC Advances
(2014)
4,
45143
(DOI: 10.1039/C4RA08713E)
Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling.
– J Chem Biol
(2014)
7,
119
(DOI: 10.1007/s12154-014-0112-2)
How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space
– J Chem Inf Model
(2014)
54,
230
(DOI: 10.1021/ci400469u)
Extensions to in silico bioactivity predictions using pathway annotations and differential pharmacology analysis: Application to xenopus laevis phenotypic readouts
– Mol Inform
(2013)
32,
1009
(DOI: 10.1002/minf.201300102)
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
– Chemistry & Biology
(2013)
20,
1399
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window
– J Chem Inf Model
(2013)
53,
1957
(DOI: 10.1021/ci300435j)
Computer-aided (in silico) approaches in the mode-of-action analysis and safety assessment of Ostarine and 4-methylamphetamine
– Hum Psychopharmacol
(2013)
28,
365
(DOI: 10.1002/hup.2322)
Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space
– Chem Biol Drug Des
(2013)
82,
252
(DOI: 10.1111/cbdd.12155)
Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data.
– PLoS computational biology
(2013)
9,
e1002899
(DOI: 10.1371/journal.pcbi.1002899)
Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines.
– J Chem Inf Model
(2013)
53,
661
(DOI: 10.1021/ci3005513)
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)