LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

By Gerhard Wolber, T. Langer. 2005

1,801 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Computer Vision and Pattern Recognition, Molecular Biology, Radiology, Nuclear Medicine and Imaging, Computational Chemistry & Drug Discovery

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In Computational Theory and Mathematics

1. Jocelyn Sunseri
2. Sean Ekins
3. Jordi Mestres
4. David Ryan Koes
5. Bernard Testa
6. Shiwei Wang
7. Glaucius Oliva
8. Jianfeng Pei

In Computer Vision and Pattern Recognition

1. Sun Choi
2. Glaucius Oliva
3. Jordi Mestres
4. Sandeepkumar Kothiwale
5. David Ryan Koes
6. Jens Meiler
7. E. W. Lowe
8. Georgios Spyroulias

In Molecular Biology

1. Jocelyn Sunseri
2. Glaucius Oliva
3. L. Ferreira
4. Ricardo N Dos Santos
5. David Ryan Koes
6. Adriano Defini Andricopulo
7. Shiwei Wang
8. Sean Ekins

In Radiology, Nuclear Medicine and Imaging

1. Sun Choi
2. Carlos J. Camacho
3. Glaucius Oliva
4. Jordi Mestres
5. Sandeepkumar Kothiwale
6. David Ryan Koes
7. Jens Meiler
8. E. W. Lowe

In Computational Chemistry & Drug Discovery

1. L. Ferreira
2. Glaucius Oliva
3. Ricardo N Dos Santos
4. Adriano Defini Andricopulo
5. David Ryan Koes
6. Jocelyn Sunseri
7. Jens Meiler
8. Sun Choi

Citations in the corpus

• Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “Commercial Academic Hiphop [141] PharmaGist [154,155] HypoGen [141] ALADDIN [156] HypoRefine [141] RAPID [157] GASP [142,143] DANTE [158] DiscoTech [143,144] APOLLO [159] GALAHAD [143,145] CLEW [160] LigandScout [146,147] MPHIL [161] MOE [148,149] GAMMA [162] PHASE [150,151] SCAMPI [163]”
• Pharmit: interactive exploration of chemical space (2016, methodology): “Alternatively, a pharmacophore query can be initialized using pharmacophore files in MOE (18), LigBuilder (19), LigandScout (20), PharmaGist (21) or Pharmer (22) query formats.”
• Role of computer-aided drug design in modern drug discovery (2015, methodology): “Several commonly used programs for automatic pharmacophore generation include Discovery Studio, PHASE (Dixon et al. 2006a, b), LigandScout (Wolber and Langer 2005), and MOE.”
• In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling (2007, methodology): “Newer methods for extracting ligand pharmacophores from protein cavities have also emerged recently (Wolber and Langer, 2005) which may facilitate the generation of pharmacophores for multiple targets and simultaneous pharmacophore selectivity screening.”
• Selectivity by Small-Molecule Inhibitors of Protein Interactions Can Be Driven by Protein Surface Fluctuations (2015, neutral): “Presently, a broad assortment of computational tools can be used to define pharmacophores in distinct ways (28, 29, 91-93, 134-137).”
• ZINCPharmer: pharmacophore search of the ZINC database (2012, background): “Alternatively, structure-based approaches require a ligand-bound structure and identify a potential pharmacophore by analyzing the interaction site (6).”
• In silico methods and tools for drug discovery (2021, methodology): “There are several tools for pharmacophore modeling: Ligand Scout [105], 3D-pharmacophore modeling software (HipHop) [106], 3D QSAR pharmacophore generation software (HypoGen) [106], and the commercial pharmacophore modeling platform (PHASE) [107].”