Cross-Database Characterization of Flavonoids and Phenolic Acids: Integrating Drug-likeness Metrics, Molecular Interactions, and Dietary Sources [PDF]
MoleculesBackground: Flavonoids and phenolic acids are recognized for their diverse therapeutic potential, yet their translation into clinical applications remains limited by varying bioavailability and fragmented characterization across databases.
Christmas Maria Vidal de Barros Rêgo +6 more
doaj +2 more sources
De novo covalent drug generation with enhanced drug-likeness and safety [PDF]
Communications BiologyCovalent drugs have long played an essential role in therapeutics, yet computational design approaches remain largely confined to virtual screening of existing libraries.
Wenbo Zhang +6 more
doaj +2 more sources
DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles [PDF]
Journal of CheminformaticsEvaluation of chemical drug-likeness is essential for the discovery of high-quality drug candidates while avoiding unwarranted biological and clinical trial costs.
Yaxin Gu +5 more
doaj +2 more sources
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules [PDF]
Scientific Reports, 2017 To be effective as a drug, a potent molecule must reach its target in the body in sufficient concentration, and stay there in a bioactive form long enough for the expected biologic events to occur.
Antoine Daina +2 more
exaly +3 more sources
Computational design of CDK1 inhibitors with enhanced target affinity and drug-likeness using deep-learning framework [PDF]
HeliyonCyclin Dependent Kinase 1 (CDK1) plays a crucial role in cell cycle regulation, and dysregulation of its activity has been implicated in various cancers.
Zuokun Lu +4 more
doaj +2 more sources
Pharmacokinetics and Toxicity Overview of Active Compounds Berberine, Palmatine, and Jatrorrhizine From Fibraurea tinctoria Lour: Drug-Likeness, ADMET Prediction, and In Vivo Extract Toxicity Assessment [PDF]
Journal of ToxicologyFibraurea tinctoria Lour has long been used by the indigenous ethnic groups of Kalimantan in the traditional treatment of malaria, jaundice, and diabetes mellitus.
Indah Purwaningsih +3 more
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Characterizing RNA-binding ligands on structures, chemical information, binding affinity and drug-likeness [PDF]
RNA Biology, 2023 Recent studies suggest RNAs act as promising drug targets. However, limited development has been achieved in detecting RNA–ligand interactions.
Cong Fan +4 more
doaj +2 more sources
druglikeFilter 1.0: An AI powered filter for collectively measuring the drug-likeness of compounds [PDF]
Journal of Pharmaceutical AnalysisAdvancements in artificial intelligence (AI) and emerging technologies are rapidly expanding the exploration of chemical space, facilitating innovative drug discovery. However, the transformation of novel compounds into safe and effective drugs remains a
Minjie Mou +12 more
doaj +2 more sources
Senkyunolide I: A Review of Its Phytochemistry, Pharmacology, Pharmacokinetics, and Drug-Likeness. [PDF]
Molecules, 2023 Huang Y, Wu Y, Yin H, Du L, Chen C.
europepmc +2 more sources
Current Trends and Challenges in Drug-Likeness Prediction: Are They Generalizable and Interpretable?
Health Data Science, 2023 Importance: Drug-likeness of a compound is an overall assessment of its potential to succeed in clinical trials, and is essential for economizing research expenditures by filtering compounds with unfavorable properties and poor development potential.
Wenyu Zhu +4 more
doaj +1 more source