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- Currently displaying 81 - 100 of 561 publications
Transcriptional drug repositioning and cheminformatics approach for differentiation therapy of leukaemia cells
– Scientific Reports
(2021)
11,
12537
(doi: 10.1038/s41598-021-91629-x)
Deep Learning-Based Conformal Prediction of Toxicity.
– J Chem Inf Model
(2021)
61,
2648
(doi: 10.1021/acs.jcim.1c00208)
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)
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study.
– Journal of cheminformatics
(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
– Environ Health Perspect
(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.
– Journal of Medicinal Chemistry
(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 A2AR 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.
– Chem Res Toxicol
(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)
Cell morphology descriptors and gene ontology profiles improve prediction for mitochondrial toxicity
– TOXICOLOGY LETTERS
(2021)
350,
S81