AIMC Topic: Inhibitory Concentration 50
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Antileishmanial activity of novel indolyl-coumarin hybrids: Design, synthesis, biological evaluation, molecular docking study and in silico ADME prediction.
Bioorganic & medicinal chemistry letters
Dec 24, 2015
In present work we have designed and synthesized total twelve novel 3-(3-(1H-indol-3-yl)-3-phenylpropanoyl)-4-hydroxy-2H-chromen-2-one derivatives 13(a-l) using Ho(3+) doped CoFe2O4 nanoparticles as catalyst and evaluated for their potential antileis...
Application of artificial neural network to investigate the effects of 5-fluorouracil on ribonucleotides and deoxyribonucleotides in HepG2 cells.
Scientific reports
Nov 18, 2015
Endogenous ribonucleotides and deoxyribonucleotides are essential metabolites that play important roles in a broad range of key cellular functions. Their intracellular levels could also reflect the action of nucleoside analogues. We investigated the ...
Thymine Nucleotides
Uracil Nucleotides
Fluorouracil
Tandem Mass Spectrometry
Inhibitory Concentration 50
Adenine Nucleotides
Cytosine Nucleotides
Deoxyribonucleotides
Guanine Nucleotides
Ribonucleotides
Cell Survival
Chromatography, Liquid
Metabolic Networks and Pathways
Models, Biological
Humans
Neural Networks, Computer
Hep G2 Cells
Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes.
Journal of chemical information and modeling
Oct 9, 2015
In a search for new anti-HIV-1 chemotypes, we developed a multistep ligand-based virtual screening (VS) protocol combining machine learning (ML) methods with the privileged structures (PS) concept. In its learning step, the VS protocol was based on H...
A comprehensive evaluation of regression-based drug responsiveness prediction models, using cell viability inhibitory concentrations (IC50 values).
Bioinformatics (Oxford, England)
May 13, 2022
MOTIVATION: Predicting drug response is critical for precision medicine. Diverse methods have predicted drug responsiveness, as measured by the half-maximal drug inhibitory concentration (IC50), in cultured cells. Although IC50s are continuous, tradi...
Assessing the impact of generative AI on medicinal chemistry.
Nature biotechnology
Feb 1, 2020
Elucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into Account.
Current protocols in chemical biology
Sep 1, 2019
The modes of action (MoAs) of drugs frequently are unknown, because many are small molecules initially identified from phenotypic screens, giving rise to the need to elucidate their MoAs. In addition, the high attrition rate for candidate drugs in pr...
Immunomodulation of Zerumbone via Decreasing the Production of Reactive Oxygen Species from Immune Cells.
Pakistan journal of biological sciences : PJBS
Jan 1, 2018
BACKGROUND AND OBJECTIVE: Zerumbone has been reported to exert anti-inflammatory, anti-ulcer and anti-hyperglycemic effects but the specific mechanism through which zerumbone exerts its anti-inflammatory action through inhibiting reactive oxygen spec...
A big data approach with artificial neural network and molecular similarity for chemical data mining and endocrine disruption prediction.
Indian journal of pharmacology
Jan 1, 2018
CONTEXT: Chemical toxicity prediction at early stage drug discovery phase has been researched for years, and newest methods are always investigated. Research data comprising chemical physicochemical properties, toxicity, assay, and activity details c...
Identification of human flap endonuclease 1 (FEN1) inhibitors using a machine learning based consensus virtual screening.
Molecular bioSystems
Jul 25, 2017
Human Flap endonuclease1 (FEN1) is an enzyme that is indispensable for DNA replication and repair processes and inhibition of its Flap cleavage activity results in increased cellular sensitivity to DNA damaging agents (cisplatin, temozolomide, MMS, e...
NEUROPROTECTIVE EFFECT OF BOSWELLIA SERRATA AND ITS ACTIVE CONSTITUENT ACETYL 11-KETO-β-BOSWELLIC ACID AGAINST OXYGEN-GLUCOSE-SERUM DEPRIVATION-INDUCED CELL INJURY.
Acta poloniae pharmaceutica
May 1, 2017
Oxidative stress plays a key role in pathophysiology of brain ischemia. This study aimed to test whether B. serrata hydroalcoholic extract (BSE) and its active constituent 3-acetyl-1 1-keto-β-boswellic acid (AKBA) could protect neurons against ischem...
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