The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies

By Jean-Loup Faulon, D. Visco, Ramdas S. Pophale. 2003

208 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Spectroscopy

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In Computational Theory and Mathematics

1. Sam Schoenholz
2. Christoph Steinbeck
3. Steven M. Kearnes
4. Oriol Vinyals
5. O. V. Lilienfeld
6. Rajarshi Guha
7. Felix A. Faber
8. Justin Gilmer

In Molecular Biology

1. Steven M. Kearnes
2. O. V. Lilienfeld
3. Oriol Vinyals
4. Christoph Steinbeck
5. Justin Gilmer
6. Chris T. A. Evelo
7. Tomás Pluskal
8. Sam Schoenholz

In Spectroscopy

1. O. V. Lilienfeld
2. Christoph Steinbeck
3. Tomás Pluskal
4. Sam Schoenholz
5. Noel M. O'Boyle

Citations in the corpus

• Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error. (2017, background): “41 The basic idea, typical also for other cheminfor-matics descriptors 42 (e.g. the signature descriptor 43,44 ) is to represent a molecule as the set of subgraphs up to a fixed diameter (here we use ECFP4, which is a max diameter of 4 bonds).”
• The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching (2017, methodology): “Atomic and molecular signatures An implementation has been provided of the Signature structure descriptor for molecules [42].”