Ensemble machine learning approach for quantitative structure activity relationship based drug discovery: A Review
This comprehensive review explores the pivotal role of ensemble machine learning
techniques in Quantitative Structure-Activity Relationship (QSAR) modeling for drug …
techniques in Quantitative Structure-Activity Relationship (QSAR) modeling for drug …
Synthesis, biological evaluation, and molecular modeling studies of new 1, 3, 4‐thiadiazole derivatives as potent antimicrobial agents
In this work, the synthesis, characterization, and biological activities of a new series of 1, 3, 4‐
thiadiazole derivatives were investigated. The structures of final compounds were identified …
thiadiazole derivatives were investigated. The structures of final compounds were identified …
Hybrid quantum mechanics/molecular mechanics (QM/MM) simulation: a tool for structure-based drug design and discovery
Quantum Mechanics (QM) is the physics-based theory that explains the physical properties
of nature at the level of atoms and sub-atoms. Molecular mechanics (MM) construct …
of nature at the level of atoms and sub-atoms. Molecular mechanics (MM) construct …
Charged aerosol detector response modeling for fatty acids based on experimental settings and molecular features: a machine learning approach
The charged aerosol detector (CAD) is the latest representative of aerosol-based detectors
that generate a response independent of the analytes' chemical structure. This study was …
that generate a response independent of the analytes' chemical structure. This study was …
Quantum mechanical-cluster approach to solve the bioisosteric replacement problem in drug design
Bioisosteres are molecules that differ in substituents but still have very similar shapes.
Bioisosteric replacements are ubiquitous in modern drug design, where they are used to …
Bioisosteric replacements are ubiquitous in modern drug design, where they are used to …
Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives
In this study, a series of new benzimidazole-thiadiazole hybrids were synthesized, and the
synthesized compounds were screened for their antimicrobial activities against eight …
synthesized compounds were screened for their antimicrobial activities against eight …
Nitrogen as a probable problematic factor of computational chemistry: A benchmarking study
In the present study, theoretical IR frequencies and geometric parameters of triamterene,
furosemide, and triamterene-furosemide salt were investigated. ORCA software was …
furosemide, and triamterene-furosemide salt were investigated. ORCA software was …
Synthesis, characterization, antifungal evaluation, and in silico studies of novel imidazole-pyrazole and imidazole-isoxazole clubbed scaffolds
R Deshmukh, M Dumbare, S Disale, S Kale… - Journal of Molecular …, 2025 - Elsevier
The rational synthesis, antifungal activity in vitro, and in silico ADME/pharmacokinetic study
of imidazole clubbed pyrazole and isoxazole derivatives has been described in this article. A …
of imidazole clubbed pyrazole and isoxazole derivatives has been described in this article. A …
Amelioration of high-fat diet (HFD)+ CCl4 induced NASH/NAFLD in CF-1 mice by activation of SIRT-1 using cinnamoyl sulfonamide hydroxamate derivatives: in-silico …
Non-alcoholic fatty liver disease (NAFLD) is one of the major hepatic metabolic disorders
that occurs because of the accumulation of lipids in hepatocytes in the form of free fatty acids …
that occurs because of the accumulation of lipids in hepatocytes in the form of free fatty acids …