Lipophilicity, pharmacokinetic properties, and molecular docking study on SARS-CoV-2 target for betulin triazole derivatives with attached 1, 4-quinone

M Kadela-Tomanek, M Jastrzębska, K Marciniec… - Pharmaceutics, 2021 - mdpi.com
A key parameter in the design of new active compounds is lipophilicity, which influences the
solubility and permeability through membranes. Lipophilicity affects the pharmacodynamic …

Quantitative structure retention relationship (QSRR) modelling for Analytes' retention prediction in LC-HRMS by applying different Machine Learning algorithms and …

T Liapikos, C Zisi, D Kodra, K Kademoglou… - … of Chromatography B, 2022 - Elsevier
In metabolomics, retention prediction methods have been developed based on the structural
and physicochemical characteristics of analytes. Such methods employ regression models …

Recent advances in modelling and control of liquid chromatography

MO Besenhard, A Tsatse, L Mazzei… - Current Opinion in …, 2021 - Elsevier
For more than a century, chromatography has been indispensable as a separation method
for both analytics and purification. Among the variety of chromatographic techniques, liquid …

Assessment of Lipophilicity Parameters of Antimicrobial and Immunosuppressive Compounds

D Wardecki, M Dołowy, K Bober-Majnusz - Molecules, 2023 - mdpi.com
Lipophilicity in addition to the solubility, acid-base character and stability is one of the most
important physicochemical parameters of a compound required to assess the ADMET …

Machine learning models and performance dependency on 2D chemical descriptor space for retention time prediction of pharmaceuticals

AG Beck, J Fine, P Aggarwal, EL Regalado… - … of Chromatography A, 2024 - Elsevier
The predictive modeling of liquid chromatography methods can be an invaluable asset,
potentially saving countless hours of labor while also reducing solvent consumption and …

[HTML][HTML] Multivariate assessment of anticancer oleanane triterpenoids lipophilicity

M Pastewska, B Bednarczyk-Cwynar… - … of Chromatography A, 2021 - Elsevier
Naturally occurring molecules are excellent sources of lead compounds. A series of
oleanolic acid (OA) derivatives previously synthesized in our laboratory, which show …

[HTML][HTML] Lipophilicity and ADMET analysis of quinoline-1, 4-quinone hybrids

M Kadela-Tomanek, M Jastrzębska, E Chrobak… - Pharmaceutics, 2023 - mdpi.com
Lipophilicity is one of the basic properties of a potential drug determining its solubility in non-
polar solvents and, consequently, its ability to passively penetrate the cell membrane, as …

Prediction of the retention factor in cetyltrimethylammonium bromide modified micellar electrokinetic chromatography using a machine learning approach

K Ciura, I Fryca, M Gromelski - Microchemical Journal, 2023 - Elsevier
Capillary electrophoresis (CE) is an analytical technique widely applied in clinical, industrial,
and scientific laboratories. Discussion of scientists' and specialists' concerns regarding the …

In silico–in vitro estimation of lipophilicity and permeability association for succinimide derivatives using chromatographic anisotropic systems and parallel artificial …

D Vidović, N Milošević, N Pavlović… - Biomedical …, 2022 - Wiley Online Library
Passive permeability is one of the key features that determine absorbability and one of the
most studied properties in the early phases of drug development. Newly synthesized …

[HTML][HTML] Chemometric analysis of bio-inspired micellar electrokinetic chromatographic systems–modelling of retention mechanism and prediction of biological …

K Ciura, M Pastewska, S Ulenberg, H Kapica… - Microchemical …, 2021 - Elsevier
The development of screening methods for the estimation of physicochemical, biological
and pharmacokinetic properties of new pharmaceutical agents at early stage of the drug …