Automated Pharmacophore Identification for Large Chemical Data Sets1

By Xin Chen, A. Rusinko, A. Tropsha, S. Stanley Young. 1999

Subfields: Computational Chemistry & Drug Discovery

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In Computational Chemistry & Drug Discovery

1. Dina Schneidman-Duhovny
2. Andreas Zell
3. Haim J. Wolfson
4. Ruth Nussinov
5. Yuval Inbar
6. Jörg Kurt Wegner
7. David Ryan Koes

Citations in the corpus

• Optimal assignment kernels for attributed molecular graphs (2005, background): “The high relevance of such a pharmacophore mapping for QSAR models is also reported e.g. in (Chen et al., 1999; Oprea et al., 2002).”
• PharmaGist: a webserver for ligand-based pharmacophore detection (2008, methodology): “Among them are SCAMPI ( 17 ), GAMMA (18–20), GASP (21,22) and GALAHAD (23,24) of Tripos and the MOGA-based method described in ref.”