Discovery and optimization of 3-(4-aryl/heteroarylsulfonyl)piperazin-1-yl)-6-(piperidin-1-yl)pyridazines as novel, CNS penetrant pan-muscarinic antagonists.
– Bioorg Med Chem Lett
(2017)
27,
3576
(DOI: 10.1016/j.bmcl.2017.05.042)
Identification of Novel Class of Triazolo-Thiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity.
– BMC cancer
(2017)
17,
235
(DOI: 10.1186/s12885-017-3214-8)
Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson’s disease: a comparison of 33 human and animal studies
– BMC Neurology
(2017)
17,
58
(DOI: 10.1186/s12883-017-0838-x)
Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis.
– J Chem Inf Model
(2017)
57,
468
(DOI: 10.1021/acs.jcim.6b00725)
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction
– J Chem Inf Model
(2017)
57,
439
(DOI: 10.1021/acs.jcim.6b00532)
Fragment Profiling Approach to Inhibitors of the Orphan M. tuberculosis P450 CYP144A1
– Biochemistry
(2017)
56,
1559
(DOI: 10.1021/acs.biochem.6b00954)
Neighbours of cancer-related proteins have key influence on pathogenesis and could increase the drug target space for anticancer therapies
– npj Systems Biology and Applications
(2017)
3,
2
(DOI: 10.1038/s41540-017-0003-6)
In silico target prediction for elucidating the mode of action of herbicides including prospective validation
– J Mol Graph Model
(2017)
71,
70
(DOI: 10.1016/j.jmgm.2016.10.021)
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data
– Toxicology Research
(2017)
6,
73
(DOI: 10.1039/c6tx00252h)
Novel Adamantanyl-Based Thiadiazolyl Pyrazoles Targeting EGFR in Triple-Negative Breast Cancer
– ACS Omega
(2016)
1,
1412
(DOI: 10.1021/acsomega.6b00251)
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: Reliability-density neighbourhood
– Journal of Cheminformatics
(2016)
8,
ARTN 69
(DOI: 10.1186/s13321-016-0182-y)
Anti-mesothelioma mechanism of action studies of a complex Cynara scolymus fraction using in silico target prediction and gene expression profiling.
– Planta Med
(2016)
81,
S1
(DOI: 10.1055/s-0036-1596242)
Current Trends in Drug Sensitivity Prediction
– Current Pharmaceutical Design
(2016)
22,
6918
Target Fishing: A Single-Label or Multi-Label Problem?
– arXiv
(2016)
Diversity selection, screening and quantitative structure-activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody
– European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences
(2017)
97,
151
(DOI: 10.1016/j.ejps.2016.11.016)
Analysis of Differential Efficacy and Affinity of GABA A (α1/α2) Selective Modulators
– Molecular Pharmaceutics
(2016)
13,
4001
Data-Driven Derivation of an “Informer Compound Set” for Improved Selection of Active Compounds in High-Throughput Screening
– J Chem Inf Model
(2016)
56,
1622
(DOI: 10.1021/acs.jcim.6b00244)
Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection.
– ACS Chem Biol
(2016)
11,
3007
(DOI: 10.1021/acschembio.6b00538)
Synthesis and in vitro evaluation of hydrazinyl phthalazines against malaria parasite, Plasmodium falciparum
– Bioorg Med Chem Lett
(2016)
26,
3300
(DOI: 10.1016/j.bmcl.2016.05.049)
11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
– Journal of cheminformatics
(2016)
8,
18
(DOI: 10.1186/s13321-016-0119-5)