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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

Semantic Scholar uses AI to extract papers important to this topic.
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… 
2016
2016
Nucleotide binding domain 1 pharmacophore modeling for visualization and analysis of P-glycoprotein–flavonoid molecular interactions
BackgroundP-glycoprotein (P-gp) is a 170-kDa membrane protein. It provides a barrier function and help to excrete toxins from the… 
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… 
2013
2013
Structure-Based Pharmacophore Models Generation and Combinatorial Screening of ICE Inhibitors
Eight structure-based pharmacophore models of Interleukin-1β converting enzyme (ICE) inhibitors were generated by LigandScout… 
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… 
2012
2012
Synthesis of benzaldehyde derivatives as anti-cancer agent (Lung cancer) using pharmacophore modelling and in vitro brine shrimp assay as preliminary identification of cytotoxic properties
Cancer is categorized as one of the dangerous diseases globally since cancer cell is rapidly developed or mutates compare to 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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