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LigandScout

LigandScout is computer software that allows creating three-dimensional (3D) pharmacophore models from structural data of macromolecule–ligand… 
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Commercial softwareMicrosoft WindowsMolecular modellingPharmacophore

Broader (1)

Medicinal chemistry

Papers overview

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2018
2018
Investigation of the Skin Anti-photoaging Potential of Swertia chirayita Secoiridoids Through the AP-1/Matrix Metalloproteinase Pathway by Molecular Modeling
Secoiridoids are bioactive compounds, which are present in plants and exhibit anti-inflammatory activity. In this work, to… 
Review
2018
Review
2018
[SC1] Elegant Methods for Drug Discovery Research Using Advanced 3D-Chemical Feature Based Pharmacopohores & LigandScout
Pharmacophore modeling and virtual screening are techniques widely used by chemists [1] and modelers involved in pharmaceutical… 
2015
2015
Comparative modelling of 3D-structure of Geobacter sp. M21 (a metal reducing bacteria) Mn-Fe superoxide dismutase and its binding properties with bisphenol-A, aminotriazole and ethylene-diurea
Superoxide dismutase play important roles in iron-respiratory bacteria such as Geobacteraceae as an antioxidant defense, and… 
2015
2015
LigandScout 4.0の新機能
2015
2015
Structure based drug design for antifungal agents (aspergillus niger) from synthesis of benzaldehyde derivatives
Aspergillus niger is a type of fungal and known to be agents of pulmonary aspergillosis for patient with immunodeficiency… 
2013
2013
In Silico Prediction of Novel Drug Molecule for Migraine Using Blind Docking
This study deals with a comprehensive pathway of lead molecule design for migraine focusing on the emerging in silico trends and… 
2012
2012
In silico ligand-based pharmacophore model generation for the identification of novel Pneumocystis carinii DHFR inhibitors
The ubiquitous enzyme, dihydrofolate reductase (DHFR), is a well-studied metabolic enzyme of significant pharmacological… 
2012
2012
DDevelopment of in silico models for identification of new ligands acting as pharmacochaperones for P-glycoprotein
P-Glykoprotein, eine ATP-abhangige Effluxpumpe aus der MDR/TAP-Unterfamilie, ist durch eine breite Substratspezifitat… 
2012
2012
New molecular scaffolds for the design of Alzheimer’s acetylcholinesterase inhibitors identified using ligand- and receptor-based virtual screening
The identification of important chemical features of acetylcholinesterase (AChE) inhibitors will be helpful to discover the… 
2009
2009
Evaluation of the performance of 3D virtual screening programs: docking vs. structure-based pharmacophore
Virtual screening (VS) techniques are well established methods in the modern drug discovery process and an almost unmanageable… 
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