Pharmacophore modeling is a successful yet very diverse subfield of computer-aided drug design. The concept of the pharmacophore has been widely applied to the rational design of novel drugs. In this chapter, the computational implementation of this concept and common tools reported till date are ...
Ligand-based pharmacophore modeling and QSAR approach to identify potential dengue protease inhibitors Front Mol Biosci, 10 (2023), 10.3389/fmolb.2023.1106128 Google Scholar [28] A. Mustaev, et al. Fluoroquinolone-gyrase-DNA complexes two modes of drug binding J Biol Chem, 289 (18) (2014), ...
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...
In the landscape of epigenetic regulation, histone deacetylase 3 (HDAC3) has emerged as a prominent therapeutic target for the design and development of candidate drugs against various types of cancers and other human disorders. Herein, we have performed ligand-based pharmacophore modeling, virtual sc...
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...
When there is little or no structural information about the target protein, HitGen CADD experts can perform ligand-based drug design with multiple in silico tools to facilitate the drug discovery process. Pharmacophore models are generated with both 2D and 3D information of known ligands targeting th...
Structural insights of JAK2 inhibitors: pharmacophore modeling and ligand-based 3D-QSAR studies of pyrido-indole derivatives3D-QSAR... Kunala,Pavan,Raavi,... - 《Journal of Receptor & Signal Transduction Research》 被引量: 0发表: 2015年 Structural insights of JAK2 inhibitors: pharmacophore modeling...
Ligand-Based Pharmacophore Modeling and Virtual Screening to Discover Novel CYP1A1 Inhibitors The discovery of CYP1A1 specific inhibitors would be of particular relevance forthe clinical pharmacology. In the current work, in silico approaches were ... RA Tahir,F Hassan,A Kareem,... - 《Current ...
2.2. Ligand-based pharmacophores design The pharmacophores based on the inhibitors1–14were designed by using the HipHop method as implemented in the programcatalyst4.11 (Accelrys).14The obtained pharmacophore hypotheses for describing the training set compounds were derived using chemical features, then...
3D pharmacophore modeling including ligand-based and structure-based was important areas in Chemoinformatics. Its advances have widened the scope of rational drug design and the search for the mechanism of drug action. Further, it was well-established that the chemical and pharmacological effects of ...