Search
Search Results
-
Quantitative structure-critical micelle concentration modeling of anionic gemini surfactants, comparison of MLR, PLS, WNN, and ANFIS models with eigenvalue and correlation ranking methods
Unique properties of gemini surfactants have attracted the attention of the cosmetics, paints, textile, and detergents industries. Therefore, design...
-
Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease
Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML)...
-
QSAR Analysis of HDAC6 Inhibitors
AbstractHistone deacetylase inhibitors are the most important class of drugs for the treatment of oncology and other diseases due to their effect on...
-
Comparative Study of Entropies in Silicate and Oxide Frameworks
Silicate and oxide frameworks are pervasive materials with remarkable structural complexity and tunability, offering a wide range of applications in...
-
Chemometrics in Quality Control of Traditional Chinese Medicines
The modernization and globalization of traditional Chinese medicines (TCMs) require the implementation of a robust quality control system, and the...
-
On the Possibility to Build up the QSAR Model of Different Kinds of Inhibitory Activity for a Large List of Human Intestinal Transporter Using Quasi-SMILES
Membrane transporters play a significant role in pharmacokineticsPharmacokinetics and drug resistance and mediate many biological effects of...
-
-
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR
In this work, three quantitative structure–activity relationship (QSAR) methods involving comparative molecular field analysis (CoMFA) and...
-
QSAR and Molecular Modeling Studiesof Factor Xa and Thrombin Inhibitors
Thrombotic disorders remain the major cause of death and disability in Western society. Many approaches to develop antithrombotic drugs that...
-
Extractive distillation of cycloalkane monomers from the direct coal liquefaction fraction
Separating monomeric cycloalkanes from naphtha obtained from direct coal liquefaction not only facilitates the valuable utilization of naphtha but...
-
Prediction of n-octanol–water partition coefficient of platinum (IV) complexes using correlation weights of fragments of local symmetry
The octanol–water partition coefficient (logP) of platinum (IV) complexes is an essential indicator of the biological activity of coordination...
-
QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors
The 3C-like protease (3CL pro ), known as the main protease of SARS-COV, plays a vital role in the viral replication cycle and is a critical target for...
-
Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces
This paper describes first how Euclidian- and Minkowskian–Banach spaces are related via the definition of a metric or signature vector. Also, it is...
-
QSAR and Molecular Modeling Studies of HIV Protease Inhibitors
Acquired immunodeficiency syndrome (AIDS) and its related disorders, caused by retrovirus human immunodeficiency virus (HIV) are a major health...
-
QSAR analysis of VEGFR-2 inhibitors based on machine learning, Topomer CoMFA and molecule docking
VEGFR-2 kinase inhibitors are clinically approved drugs that can effectively target cancer angiogenesis. However, such inhibitors have adverse...
-
Localization-Delocalization Matrix Representation of Molecules
A networkNetwork(s) is a set of objects connected in a pairwise fashion. Frequently, the word network and graph are used interchangeably, even though...
-
Combined QSAR/QSPR, Molecular Docking, and Molecular Dynamics Study of Environmentally Friendly PBDEs with Improved Insulating Properties
To improve the insulating properties of polybrominated diphenyl ethers(PBDEs), we studied the molecular structures and energy gap( E g ) values of 209...
-
A computational toolbox for molecular property prediction based on quantum mechanics and quantitative structure-property relationship
Chemical industry is always seeking opportunities to efficiently and economically convert raw materials to commodity chemicals and higher value-added...
-
Deep learning-driven prediction of drug mechanism of action from large-scale chemical-genetic interaction profiles
MotivationChemical–genetic interaction profiling is a genetic approach that quantifies the susceptibility of a set of mutants depleted in specific...
-
The predictive model for band gap prediction of metal oxide nanoparticles based on quasi-SMILES
The research aims at investigating a nano-QSPR model applying SMILES and quasi-SMILES features for the bandgap prediction of MO-NPs. The broad set of...
