The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies.

Jean-Loup Faulon, Donald P Visco, Ramdas S Pophale

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We present a new descriptor named signature based on extended valence sequence. The signature of an atom is a canonical representation of the atom's environment up to a predefined height h. The signature of a molecule is a vector of occurrence numbers of atomic signatures. Two QSAR and QSPR models based on signature are compared with models obtained using popular molecular 2D descriptors taken from a commercially available software (Molconn-Z). One set contains the inhibition concentration at 50% for 121 HIV-1 protease inhibitors, while the second set contains 12865 octanol/water partitioning coefficients (Log P). For both data sets, the models created by signature performed comparable to those from the commercially available descriptors in both correlating the data and in predicting test set values not used in the parametrization. While probing signature's QSAR and QSPR performances, we demonstrates that for any given molecule of diameter D, there is a molecular signature of height h
    Original languageEnglish
    JournalJournal of Chemical Information and Computer Sciences
    Volume43
    Issue number3
    DOIs
    Publication statusPublished - 2003

    Fingerprint

    Dive into the research topics of 'The signature molecular descriptor. 1. Using extended valence sequences in QSAR and QSPR studies.'. Together they form a unique fingerprint.

    Cite this