AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors by Pieter H. Bos (1878256)

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Predictive Modeling of Yield Sooting Index Using Machine Learning with Uncertainty Estimation by Zied Hosni (21516040)

Subjects:

PI3K-Seeker: A Machine Learning-Powered Web Tool to Discover PI3K Inhibitors by Francisca Joseli Freitas de Sousa (22640155)

“…The first stage eliminates nonbinders, while the second refines the selection, leaving only molecules with a high probability of being potent inhibitors. …”

PI3K-Seeker: A Machine Learning-Powered Web Tool to Discover PI3K Inhibitors by Francisca Joseli Freitas de Sousa (22640155)

“…The first stage eliminates nonbinders, while the second refines the selection, leaving only molecules with a high probability of being potent inhibitors. …”

PI3K-Seeker: A Machine Learning-Powered Web Tool to Discover PI3K Inhibitors by Francisca Joseli Freitas de Sousa (22640155)

“…The first stage eliminates nonbinders, while the second refines the selection, leaving only molecules with a high probability of being potent inhibitors. …”

Discovery of 6α-Thiazolylcarboxamidonaltrexamine Derivative (NTZ) as a Potent and Central Nervous System Penetrant Opioid Receptor Modulator with Drug-like Properties for Potential... by Boshi Huang (3080169)

“…The development of highly potent and selective μ opioid receptor (MOR) modulators with favorable drug-like properties has always been a focus in the opioid domain. …”

Discovery of 6α-Thiazolylcarboxamidonaltrexamine Derivative (NTZ) as a Potent and Central Nervous System Penetrant Opioid Receptor Modulator with Drug-like Properties for Potential... by Boshi Huang (3080169)

“…The development of highly potent and selective μ opioid receptor (MOR) modulators with favorable drug-like properties has always been a focus in the opioid domain. …”

Discovery of 6α-Thiazolylcarboxamidonaltrexamine Derivative (NTZ) as a Potent and Central Nervous System Penetrant Opioid Receptor Modulator with Drug-like Properties for Potential... by Boshi Huang (3080169)

“…The development of highly potent and selective μ opioid receptor (MOR) modulators with favorable drug-like properties has always been a focus in the opioid domain. …”

Overview of the ligand data preprocessing. by Ubair Aziz (21485738)

Machine Learning-Guided Prediction of Formulation Performance in Inhalable Ciprofloxacin–Bile Acid Dispersions with Antimicrobial and Toxicity Evaluation by Tareq Zeyad Bahjat (22414348)

“…Ciprofloxacin (CFX) is a potent antibiotic for respiratory infections, but its poor solubility and high crystallinity limit its effectiveness in dry powder inhaler (DPI) delivery. …”

Machine Learning-Guided Prediction of Formulation Performance in Inhalable Ciprofloxacin–Bile Acid Dispersions with Antimicrobial and Toxicity Evaluation by Tareq Zeyad Bahjat (22414348)

“…Ciprofloxacin (CFX) is a potent antibiotic for respiratory infections, but its poor solubility and high crystallinity limit its effectiveness in dry powder inhaler (DPI) delivery. …”

Supplementary file 2_QSAR-guided discovery of novel KRAS inhibitors for lung cancer therapy.docx by Osasan Stephen Adebayo (22630082)

“…Following descriptor normalization and dimensionality reduction, five machine learning algorithm spartial least squares (PLS), random forest (RF), stepwise multiple linear regression (MLR), genetic algorithm optimized MLR (GA-MLR), and XGBoost were applied. …”

Table 4_QSAR-guided discovery of novel KRAS inhibitors for lung cancer therapy.xlsx by Osasan Stephen Adebayo (22630082)

“…Following descriptor normalization and dimensionality reduction, five machine learning algorithm spartial least squares (PLS), random forest (RF), stepwise multiple linear regression (MLR), genetic algorithm optimized MLR (GA-MLR), and XGBoost were applied. …”

Table 1_QSAR-guided discovery of novel KRAS inhibitors for lung cancer therapy.xlsx by Osasan Stephen Adebayo (22630082)

“…Following descriptor normalization and dimensionality reduction, five machine learning algorithm spartial least squares (PLS), random forest (RF), stepwise multiple linear regression (MLR), genetic algorithm optimized MLR (GA-MLR), and XGBoost were applied. …”

Table 3_QSAR-guided discovery of novel KRAS inhibitors for lung cancer therapy.xlsx by Osasan Stephen Adebayo (22630082)

“…Following descriptor normalization and dimensionality reduction, five machine learning algorithm spartial least squares (PLS), random forest (RF), stepwise multiple linear regression (MLR), genetic algorithm optimized MLR (GA-MLR), and XGBoost were applied. …”

Supplementary file 1_QSAR-guided discovery of novel KRAS inhibitors for lung cancer therapy.docx by Osasan Stephen Adebayo (22630082)

“…Following descriptor normalization and dimensionality reduction, five machine learning algorithm spartial least squares (PLS), random forest (RF), stepwise multiple linear regression (MLR), genetic algorithm optimized MLR (GA-MLR), and XGBoost were applied. …”

Table 2_QSAR-guided discovery of novel KRAS inhibitors for lung cancer therapy.xlsx by Osasan Stephen Adebayo (22630082)

“…Following descriptor normalization and dimensionality reduction, five machine learning algorithm spartial least squares (PLS), random forest (RF), stepwise multiple linear regression (MLR), genetic algorithm optimized MLR (GA-MLR), and XGBoost were applied. …”

Table 1 - by Mahsa Alem (22446685)

“…<p>Listing of 13 characteristics of selected epitopes. These include overlapping CTL, HTL, IFN-γ, antigenicity, and non-toxicity. …”

Image 1_Targeting a distinct binding pocket in the pregnane X receptor with natural agonist TRLW-2 ameliorates murine ulcerative colitis.tif by Shangrui Rao (18189241)

“…</p>Conclusion<p>This study identified pocket 1–5 as a selectivity-enhancing site on PXR. The natural product TRLW-2, discovered via virtual screening, potently engages this pocket and demonstrates robust anti-inflammatory and mucosal healing effects, validating a promising strategy for developing precision therapeutics for UC.…”

Image 2_Targeting a distinct binding pocket in the pregnane X receptor with natural agonist TRLW-2 ameliorates murine ulcerative colitis.tif by Shangrui Rao (18189241)

“…</p>Conclusion<p>This study identified pocket 1–5 as a selectivity-enhancing site on PXR. The natural product TRLW-2, discovered via virtual screening, potently engages this pocket and demonstrates robust anti-inflammatory and mucosal healing effects, validating a promising strategy for developing precision therapeutics for UC.…”