An updated review on developing small molecule kinase inhibitors using computer-aided drug design approaches
L Li, S Liu, B Wang, F Liu, S Xu, P Li… - International Journal of …, 2023 - mdpi.com
Small molecule kinase inhibitors (SMKIs) are of heightened interest in the field of drug
research and development. There are 79 (as of July 2023) small molecule kinase inhibitors …
research and development. There are 79 (as of July 2023) small molecule kinase inhibitors …
Integrating Genetic Algorithm and LightGBM for QSAR Modeling of Acetylcholinesterase Inhibitors in Alzheimer's Disease Drug Discovery
This study explores the use of Quantitative Structure-Activity Relationship (QSAR) studies
using genetic algorithm (GA) and LightGBM to search for acetylcholinesterase (AChE) …
using genetic algorithm (GA) and LightGBM to search for acetylcholinesterase (AChE) …
Effective removal of cationic dye on activated carbon made from cactus fruit peels: a combined experimental and theoretical study
This article investigates experimentally and theoretically the adsorption of Basic Red 46
cationic dye (BR46) using activated carbon generated from cactus fruit peels (ACCFP). The …
cationic dye (BR46) using activated carbon generated from cactus fruit peels (ACCFP). The …
[HTML][HTML] Revolutionizing inverse design of ionic liquids through the multi-property prediction of over 300,000 novel variants using ensemble deep learning
In the flourishing field of materials science and engineering, ionic liquids (ILs) stand out for
their advantageous features, unique tunable properties, and environmentally friendly …
their advantageous features, unique tunable properties, and environmentally friendly …
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 …
solubility and permeability through membranes. Lipophilicity affects the pharmacodynamic …
An in silico study based on QSAR and molecular docking and molecular dynamics simulation for the discovery of novel potent inhibitor against AChE
Acetylcholinesterase (AChE) is one of the main drug targets for treating Alzheimer's disease.
This current study relies on multiple molecular modeling approaches to develop new potent …
This current study relies on multiple molecular modeling approaches to develop new potent …
Computer-Aided Strategy on 5-(Substituted Benzylidene) Thiazolidine-2, 4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking …
A set of 5-(substituted benzylidene) thiazolidine-2, 4-dione derivatives was explored to study
the main structural requirement for the design of protein tyrosine phosphatase 1B (PTP1B) …
the main structural requirement for the design of protein tyrosine phosphatase 1B (PTP1B) …
Investigate oxoazolidine-2, 4-dione based eutectic mixture via DFT calculations and SAR
In this work, DFT calculations for the designed eutectic mixtures (EMs) using oxoazolidine 2,
4-dione (OZD) and zinc chloride (ZnCl2) are done. The interaction between the hydrogen …
4-dione (OZD) and zinc chloride (ZnCl2) are done. The interaction between the hydrogen …
Machine learning approach for mapping the heat capacity of deep eutectic solvents for sustainable energy applications
This study introduces a breakthrough machine learning (ML) approach to predict the heat
capacity of deep eutectic solvents (DESs), an emerging class of environmentally friendly …
capacity of deep eutectic solvents (DESs), an emerging class of environmentally friendly …
Representative feature selection of molecular descriptors in QSAR modeling
J Li, D Luo, T Wen, Q Liu, Z Mo - Journal of Molecular Structure, 2021 - Elsevier
Quantitative structure-activity relationship (QSAR) has been widely applied to many fields
such as molecular toxicity detection and biological activity predictions. The screening of …
such as molecular toxicity detection and biological activity predictions. The screening of …