Search
Search Results
-
QSRR modeling of the chromatographic retention behavior of some quinolone and sulfonamide antibacterial agents using firefly algorithm coupled to support vector machine
Quinolone and sulfonamide are two classes of antibacterial agents with an opulent history of medicinal chemistry features that contribute to their...
-
3D-QSAR, drug-likeness, ADMET prediction, and molecular docking studies in silico of novel 5-oxo-1-thioxo-4,5-dihydro-1H-thiazolo[3,4-a]quinazoline derivatives as MALT1 protease inhibitors for the treatment of B cell lymphoma
In the present paper, a set of 42 derivatives for 5-oxo-1-thioxo-4,5-dihydro-1H-thiazolo[3,4-a]quinazoline are investigated in silico combining...
-
QSAR, molecular docking and ADMET studies of quinoline, isoquinoline and quinazoline derivatives against Plasmodium falciparum malaria
With the aim of researching new antimalarial drugs, a series of quinoline, isoquinoline, and quinazoline derivatives were studied against the Plasmodiu...
-
Quantitative structure–activity relationship modeling of hydroxylated polychlorinated biphenyls as constitutive androstane receptor agonists
Hydroxylated polychlorinated biphenyls (OH-PCBs), a series of toxic chemical compounds produced via biotic and abiotic transformation of...
-
In-silico Design of Aryl and Aralkyl Amine-Based Triazolopyrimidine Derivatives with Enhanced Activity Against Resistant Plasmodium falciparum
A blend of genetic algorithm with multiple linear regression (GA-MLR) method was utilized in generating a quantitative structure–activity...
-
Feasibility of Using Reflectance Spectra from Smartphone Digital Images to Predict Quality Parameters of Bananas and Papayas
The present study aimed to build calibration models based on smartphone digital images to estimate bananas and papayas’ sensory and physicochemical...
-
QSAR and Docking Studies on Some Potential Anti-Cancer Agents to Predict their Effect on M14 Melanoma Cell Line
The global incidence of melanoma cancer is increasing rapidly and its metastatic form causes high mortality rates. The research report illustrates...
-
Cross-column density functional theory–based quantitative structure-retention relationship model development powered by machine learning
Quantitative structure-retention relationship (QSRR) modeling has emerged as an efficient alternative to predict analyte retention times using...
-
Causal Association of Telomere Length and Loss of Bone: a Directional Mendelian Randomization Study of Multi-Outcomes
This study employed a genome-wide association study (GWAS) to investigate the relationship between telomere length and marginal bone loss (MBL), a...
-
Improvement of Aptamers by High-Throughput Sequencing of Doped-SELEX
Although SELEX can identify high-affinity aptamers, Doped-SELEX is often performed post-selection for the identification of better variants. Starting...
-
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition
AbstractStakeholders of machine learning models desire explainable artificial intelligence (XAI) to produce human-understandable and consistent...
-
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...
-
In-Silico Investigation of Osimertinib Based Compounds as Potential Double Mutant EGFR Kinase Inhibitors Against H1975 Cell Line: Integrating QSAR Modeling, Molecular Docking, MD Simulations, and ADME/Tox Studies
Epidermal growth factor receptor (EGFR) inhibitors have been proven as a high-potential therapeutic target for treating advanced non-small-cell lung...
-
In Silico Discovery of Class IIb HDAC Inhibitors: The State of Art
HDAC6 and HDAC10 are class IIb HDAC isoenzymes. They have unique structural and physiological functions. They are key regulators of different...
-
Characterization of Ceramic Beads for the Removal of Organic Micropollutants from Wastewater and Prediction of Their Adsorption Properties by In Silico Quantitative Structure–Adsorption Relationship Modeling
This study shows that ceramic beads, which are often used as adsorbents in wastewater treatment, can adsorb a wide range of organic micropollutants...
-
Use of the RDPP-SF Method for Robust Design of Dynamic AM-Fused Deposition Modeling Process
In manufacturing processes, dynamic systems are extensively used, and finding out the optimal setting of the signal and the operating parameters,...
-
Novel CAR inverse agonist candidates: a combination of docking–QSAR inhibition activity modeling of a series of CINPA1 analogs as CAR inverse agonist by using BGSA-BRANN method
In biological research, increasing the effectiveness of anticancer drugs and attenuating multidrug resistance are of prime importance. In this study,...
-
Focused Engineering of Pyrrolysyl-tRNA Synthetase-Based Orthogonal Translation Systems for the Incorporation of Various Noncanonical Amino Acids
The expansion of the genetic code has become a valuable tool for molecular biology, biochemistry, and biotechnology. The pyrrolysyl-tRNA synthetase...
-
Quasi-SMILES-Based QSPR/QSAR Modeling
Quantitative structure–property/activity relationships (QSPRs/QSARs) have been used to predict the physicochemical property and biological...
-
A QSAR and similarity search based on 1,2-benzisothiazol-3-ones to identify potential new inhibitors of caspase-3
Among the neurodegenerative diseases responsible for cases of dementia, Alzheimer’s disease (AD) is responsible for 60–80% of cases. Caspase-3 is an...
