Quantum Theoretic QSAR of Benzene Derivatives: Some Enzyme Inhibitors

C.T. Supuran, B.W. Clare

Research output: Contribution to journalArticle

22 Citations (Scopus)


Our previously developed approach to the development of QSAR equations for benzene derivatives, originally for phenylalkylamine hallucinogens, has been applied to four new systems: sulfonamide inhibitors of the enzymes carbonic anhydrase, thrombin, trypsin, and Clostridium histolyticum collagenase. The novel features involve the energies and nodal orientations of pi-like orbitals, and an allowance for the symmetry of the benzene nucleus. The resulting equations give better fits, better predictivity and are more easily interpretable than those resulting from traditional QSAR methods.
Original languageEnglish
Pages (from-to)237-248
JournalJournal of Enzyme Inhibition and Medicinal Chemistry
Issue number3
Publication statusPublished - 2004

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