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- Currently displaying 281 - 300 of 574 publications
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)
3D proteochemometrics: using three-dimensional information of proteins and ligands to address aspects of the selectivity of serine proteases.
– MedChemComm
(2017)
8,
1037
(doi: 10.1039/c6md00701e)
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)
Insights into the molecular mechanisms of Polygonum multiflorum Thunb-induced liver injury: a computational systems toxicology approach
– Acta pharmacologica Sinica
(2017)
38,
719
(doi: 10.1038/aps.2016.147)
A fragment profiling approach to inhibitors of the orphan $\textit{M. tuberculosis}$ P450 CYP144A1
– Biochemistry
(2017)
56,
1559
(doi: 10.1021/acs.biochem.6b00954)
A Comparative Analysis of Drug-Induced Hepatotoxicity in Clinically Relevant Situations
– PLoS Computational Biology
(2017)
13,
e1005280
(doi: 10.1371/journal.pcbi.1005280)
Cancer Cell Line Profiler (CCLP): a webserver for the prediction of compound activity across the NCI60 panel
(2017)
105478
(doi: 10.1101/105478)
Neighbours of cancer-related proteins have key influence on pathogenesis and could increase the drug target space for anticancer therapies.
– NPJ Syst Biol Appl
(2017)
3,
2
(doi: 10.1038/s41540-017-0003-6)
In silico prediction of serious eye irritation or corrosion potential of chemicals
– RSC Advances
(2017)
7,
6697
(doi: 10.1039/c6ra25267b)
Rational design and evaluation of multi-target ligands at A1R, A2AR and PDE10A with therapeutic potential for neurodegenerative diseases
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
254,
Jaqpot Quattro: A Novel Computational Web Platform for Modeling and Analysis in Nanoinformatics
– JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2017)
57,
2161
(doi: 10.1021/acs.jcim.7b00223)
$\textit{In silico}$ 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.
– Toxicol Res (Camb)
(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)
Anti-mesothelioma mechanism of action studies of a complex Cynara scolymus fraction using in silico target prediction and gene expression profiling
– Planta medica
(2016)
82,
S1
(doi: 10.1055/s-0036-1596242)
Identification of critical paralog groups with indispensable roles in the regulation of signaling flow
– Scientific reports
(2016)
6,
38588
(doi: 10.1038/srep38588)
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: Reliability-density neighbourhood
– Journal of Cheminformatics
(2016)
8,
69
(doi: 10.1186/s13321-016-0182-y)
Current Trends in Drug Sensitivity Prediction
– Current Pharmaceutical Design
(2016)
22,
6918
Diversity selection, screening and quantitative structure-activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody
– Eur J Pharm Sci
(2016)
97,
151
(doi: 10.1016/j.ejps.2016.11.016)