3D Pharmacophore Models for 1,2,3,4-Tetrahydroisoquinoline Derivatives Acting as Anticonvulsant Agents

2006 ◽  
Vol 339 (7) ◽  
pp. 388-400 ◽  
Author(s):  
Laura De Luca ◽  
Rosaria Gitto ◽  
Maria Letizia Barreca ◽  
Roberta Caruso ◽  
Silvana Quartarone ◽  
...  
Keyword(s):  
Anticonvulsant Agents ◽  
3D Pharmacophore ◽  
Pharmacophore Models

3D-Pharmacophore Models for Selective A2A and A2B Adenosine Receptor Antagonists

2007 ◽  
Vol 47 (2) ◽  
pp. 613-625 ◽  
Author(s):  
Jing Wei ◽  
Songqing Wang ◽  
Shaofen Gao ◽  
Xuedong Dai ◽  
Qingzhi Gao
Keyword(s):  
Adenosine Receptor ◽  
Receptor Antagonists ◽  
A2b Adenosine Receptor ◽  
3D Pharmacophore ◽  
Pharmacophore Models

scholarly journals Ligand-Based Pharmacophore Modeling Using Novel 3D Pharmacophore Signatures

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3094 ◽  
Author(s):  
Alina Kutlushina ◽  
Aigul Khakimova ◽  
Timur Madzhidov ◽  
Pavel Polishchuk
Keyword(s):  
Open Source Software ◽  
Free Ligand ◽  
Software Tool ◽  
Pharmacophore Modeling ◽  
Template Molecule ◽  
Modeling Tools ◽  
Protein Targets ◽  
New Approach ◽  
3D Pharmacophore ◽  
Pharmacophore Models

Pharmacophore modeling is a widely used strategy for finding new hit molecules. Since not all protein targets have available 3D structures, ligand-based approaches are still useful. Currently, there are just a few free ligand-based pharmacophore modeling tools, and these have a lot of restrictions, e.g., using a template molecule for alignment. We developed a new approach to 3D pharmacophore representation and matching which does not require pharmacophore alignment. This representation can be used to quickly find identical pharmacophores in a given set. Based on this representation, a 3D pharmacophore ligand-based modeling approach to search for pharmacophores which preferably match active compounds and do not match inactive ones was developed. The approach searches for 3D pharmacophore models starting from 2D structures of available active and inactive compounds. The implemented approach was successfully applied for several retrospective studies. The results were compared to a 2D similarity search, demonstrating some of the advantages of the developed 3D pharmacophore models. Also, the generated 3D pharmacophore models were able to match the 3D poses of known ligands from their protein-ligand complexes, confirming the validity of the models. The developed approach is available as an open-source software tool: http://www.qsar4u.com/pages/pmapper.php and https://github.com/meddwl/psearch.

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