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- Currently displaying 401 - 420 of 562 publications
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)
Abstract B96: 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)
J Cheminform
(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
Mol Inform
(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 2): Modeling performance of 13 amino acid descriptor sets
J Cheminform
(2013)
5
41
(doi: 10.1186/1758-2946-5-41)
Decarboxylative Palladium(II)‐Catalyzed Synthesis of Aryl Amidines from Aryl Carboxylic Acids: Development and Mechanistic Investigation
Chemistry – A European Journal
(2013)
19
13803
(doi: 10.1002/chem.201301809)
Diversity Selection of Compounds Based on ‘Protein Affinity Fingerprints’ Improves Sampling of Bioactive Chemical Space
Chemical Biology and Drug Design
(2013)
82
252
(doi: 10.1111/cbdd.12155)
Reconstruction and Comparison of Cellular Signaling Pathway Resources for the Systems-Level Analysis of Cross-Talks
(2013)
1
463
(doi: 10.1007/978-94-007-6803-1_16)
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
Human Psychopharmacology
(2013)
28
365
(doi: 10.1002/hup.2322)
Adaptation and learning of molecular networks as a description of cancer development at the systems-level: potential use in anti-cancer therapies.
Seminars in cancer biology
(2013)
23
262
NRF2‐ome: An Integrated Web Resource to Discover Protein Interaction and Regulatory Networks of NRF2
Oxidative Medicine and Cellular Longevity
(2013)
2013
1
(doi: 10.1155/2013/737591)
Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model
Journal of Cheminformatics
(2013)
5
P34
(doi: 10.1186/1758-2946-5-s1-p34)
Relating GPCRs pharmacological space based on ligands chemical similarities
Journal of cheminformatics
(2013)
5
p26
(doi: 10.1186/1758-2946-5-s1-p26)
In silico target prediction: identification of on- and off-targets for crop protection agents
Journal of Cheminformatics
(2013)
5
p18
(doi: 10.1186/1758-2946-5-s1-p18)
Revised classification of kinases based on bioactivity data: the importance of data density and choice of visualization
Journal of Cheminformatics
(2013)
5
p24
(doi: 10.1186/1758-2946-5-s1-p24)