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- Currently displaying 101 - 120 of 559 publications
Computational drug repositioning for ischemic stroke: Neuroprotective drug discovery
Future medicinal chemistry
(2021)
13
1271
(doi: 10.4155/fmc-2021-0022)
Transcriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells
Scientific Reports
(2021)
11
12537
(doi: 10.1038/s41598-021-91629-x)
DOP07 Ulcerative Colitis associated single nucleotide polymorphisms found in transcription factor binding sites effect key pathogenesis pathways and facilitate patient stratification
Journal of Crohn's and Colitis
(2021)
15
S045
(doi: 10.1093/ecco-jcc/jjab073.046)
Deep Learning-Based Conformal Prediction of Toxicity
Journal of Chemical Information and Modeling
(2021)
61
2648
(doi: 10.1021/acs.jcim.1c00208)
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study
J Cheminform
(2021)
13
39
(doi: 10.1186/s13321-021-00516-0)
Discovery of Natural Products Targeting NQO1 via an Approach Combining Network-Based Inference and Identification of Privileged Substructures.
Journal of chemical information and modeling
(2021)
61
2486
(doi: 10.1021/acs.jcim.1c00260)
CATMoS: Collaborative Acute Toxicity Modeling Suite
Environmental Health Perspectives
(2021)
129
047013
(doi: 10.1289/ehp8495)
Network-based modeling of herb combinations in traditional Chinese medicine
Briefings in Bioinformatics
(2021)
22
bbab106
(doi: 10.1093/bib/bbab106)
A Spectroscopic Approach to Evaluate the Effects of Different Soil Tillage Methods and Nitrogen Fertilization Levels on the Biochemical Composition of Durum Wheat (Triticum turgidum subsp. durum) Leaves and Caryopses
Agriculture
(2021)
11
321
(doi: 10.3390/agriculture11040321)
Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling
J Med Chem
(2021)
64
4289
(doi: 10.1021/acs.jmedchem.0c01974)
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions
J Chem Inf Model
(2021)
61
1444
(doi: 10.1021/acs.jcim.0c00864)
Structure‐based identification of dual ligands at the A 2A R and PDE10A with anti‐proliferative effects in lung cancer cell‐lines
Journal of Cheminformatics
(2021)
13
17
(doi: 10.1186/s13321-021-00492-5)
Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study
(2021)
Assessing the Calibration in Toxicological in Vitro Models with Conformal Prediction
(2021)
(doi: 10.21203/rs.3.rs-220364/v1)
Combination of Ginsenosides Rb2 and Rg3 Promotes Angiogenic Phenotype of Human Endothelial Cells via PI3K/Akt and MAPK/ERK Pathways
Frontiers in pharmacology
(2021)
12
618773
(doi: 10.3389/fphar.2021.618773)
Comparison of Cellular Morphological Descriptors and Molecular Fingerprints for the Prediction of Cytotoxicity- and Proliferation-Related Assays
Chemical Research in Toxicology
(2021)
34
422
Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 2: a discussion of chemical and biological data.
Drug discovery today
(2021)
26
1040
(doi: 10.1016/j.drudis.2020.11.037)
A demonstration of improved constraints on primordial gravitational waves with delensing
Physical Review D
(2021)
103
022004
(doi: 10.1103/PhysRevD.103.022004)
Towards understanding antimicrobial activity, cytotoxicity and the mode of action of dichapetalins A and M using in silico and in vitro studies.
Toxicon
(2021)
193
28
Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure.
Biology direct
(2021)
16
6
(doi: 10.1186/s13062-020-00285-0)