Virtual screening in drug-likeness and structure/activity relationship of pyridazine derivatives as Anti-Alzheimer drugsdoi:10.1016/j.jksus.2018.03.024Anfel ZerrougSalah BelaidiImane BenBrahimLeena SinhaSamir ChtitaElsevier BV
Drug nanoaggregates are particles that can deleteriously cause false positive results during drug screening efforts, but alternatively, they may be used to improve pharmacokinetics when developed for drug delivery purposes. The structural features of mol
Combination therapy has gained popularity in cancer treatment as it enhances the treatment efficacy and overcomes drug resistance. Although machine learning (ML) techniques have become an indispensable tool for discovering new drug combinations, the data
integrates oral bioavailability screening, drug-likeness evaluation, blood-brain barrier permeation, target identification and network analysis has been established to investigate the herbal medicines. Results: The comprehensive systems approach effectively identified 73 bioactive components from licorice and 91 ...
QSAR Modeling and Drug-Likeness Screening for Antioxidant Activity of Benzofuran DerivativesBenzofuran derivativesAntioxidantQSARMLRANNDrug-likenessIn order to explore the relationship between the antioxidant activity and structure of fifteen benzofuran derivatives, we carried out a QSAR study using multiple ...
The computational techniques applied in this screening are central nervous system multiparameter optimization (CNS MPO), golden triangle rule, structure activity/property relationships (SAR/SPR), Drug-likeness properties, and lipophilicity indices. These techniques offer the ability to guide drug design ...
QEX: target-specific druglikeness filter enhances ligand-based virtual screeningdoi:10.1007/S11030-018-9842-3Masahiro MochizukiShogo D SuzukiKeisuke YanagisawaYutaka AkiyamaSpringer International Publishing
Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targetsdoi:10.1007/s11030-024-10897-7Fagonia indica from Zygophyllaceae family is a medicinal specie with significant antidiabetic potential. The present study ...
Computational study of molecular electrostatic potential, drug likeness screening and structure-activity/property relationships of thiazolidine-2,4-dione derivativesThiazolidine-24-DioneMESPMPOLipinski RuleQSAR PropertiesMolecular geometry, electronic properties, effect of the substitution, and structure physical-...
Computational parameters such as, drug-likeness, ADME properties, toxicity effects, and drug scores were evaluated, and none of the fifteen compounds violated Lipinski's rule of five or Veber's rule, and thus they demonstrated good drug-likeness properties. In addition, all fifteen compounds had ...