The pharmacophore model having score 28.169, were selected to screen on ZincPharmer database to derive the novel GSK-3 ligands. All identified Zinc ligands have been filtered, based on the Lipinski's rule鈥恛f鈥恌ive and were also subjected to molecular docking studies. In the present research...
The individual pharmacophores were then combined to create the SFP model. These identified features are now prepared for virtual screening of a large, unknown drug library, aiming to identify potential compounds that carry the SFP model features and can be predicted as potential compounds with ...
boosting (XGBoost). Three pharmacophores emerged in the successful ML models. These were then used as 3D search queries to mine the National Cancer Institute database for novel anti-AURKA leads. Top-ranking 38 hits were assessed in vitro for their anti-AURKA bioactivities. Among them, three co...
The best pharmacophore model should qualify the desired statistical values, predict the accurate activity of the compounds, and should have the ability to retrieve active compounds from the chemical databases. The best hypothesis was subjected to validations by Fisher's randomization and the external te...
ADDRRR. A powerful 3D-QSAR model has also been constructed by employing Partial Least Square regression analysis with a regression coefficient of 0.97 (R(2)) and Q(2) of 0.95, and Pearson-R of 0.98. 展开 关键词: 3D-QSAR glide docking JAK2 pharmacophore PHASE pyrido-indole ...
Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore Domain Long QT syndrome, LQTS, results in serious cardiovascular disorders, such as tachyarrhythmia and sudden cardiac death. A promiscuous binding of different d...
The pharmacophore model is reliable for parallel screening to predict and mimic the binding situation of compounds and targets [22, 23]. This study aimed to investigate the network involved in the mechanisms of action of secondary metabolites of maca. We used the pharmacophore-based method in ...
The dataset for common feature pharmacophore modeling (HipHop) includes a training set of five compounds consisting of selective (Compounds A, B and C) and non-selective (Compounds D and E) T-type CCBs. The 3D pharmacophore model was validated using a test set of 20 T-type CCBs. The ...
et al. Therapeutic exploration potential of adenosine receptor antagonists through pharmacophore ligand-based modelling and pharmacokinetics studies against Parkinson disease. In Silico Pharmacol. 13, 17 (2025). https://doi.org/10.1007/s40203-025-00305-9 Download citation Received05 August 2024 Accepted...
Under Create pharmacophore model using, chooseMultiple ligands (selected entries) Pharmacophore features are shown in theWorkspace For Actives/Inactives Split (selected entries), clickDefine Define Actives and Inactives panel opens Figure 3-3. Define Actives and Inactives panel. ...