Editing Quantitative structure–activity relationship (section)

=== Chemical descriptor based ===

In this approach, descriptors quantifying various electronic, geometric, or steric properties of a molecule are computed and used to develop a QSAR.<ref>{{cite journal | vauthors = Caruthers JM, Lauterbach JA, Thomson KT, Venkatasubramanian V, Snively CM, Bhan A, Katare S, Oskarsdottir G | title = Catalyst design: knowledge extraction from high-throughput experimentation | journal = J. Catal. | year = 2003 | volume = 216 | issue = 1–2 | pages = 3776–3777 | doi = 10.1016/S0021-9517(02)00036-2}}</ref> This approach is different from the fragment (or group contribution) approach in that the descriptors are computed for the system as whole rather than from the properties of individual fragments. This approach is different from the 3D-QSAR approach in that the descriptors are computed from scalar quantities (e.g., energies, geometric parameters) rather than from 3D fields.

An example of this approach is the QSARs developed for olefin polymerization by [[half sandwich compound]]s.<ref name="pmid17348648">{{cite journal | vauthors = Manz TA, Phomphrai K, Medvedev G, Krishnamurthy BB, Sharma S, Haq J, Novstrup KA, Thomson KT, Delgass WN, Caruthers JM, Abu-Omar MM | title = Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation | journal = Journal of the American Chemical Society | volume = 129 | issue = 13 | pages = 3776–7 | date = Apr 2007 | pmid = 17348648 | doi = 10.1021/ja0640849 }}</ref><ref name = "Organometallics2012">{{cite journal | vauthors = Manz TA, Caruthers JM, Sharma S, Phomphrai K, Thomson KT, Delgass WN, Abu-Omar MM | title = Structure–Activity Correlation for Relative Chain Initiation to Propagation Rates in Single-Site Olefin Polymerization Catalysis | journal = Organometallics | year = 2012 | volume = 31 | pages = 602–618 | doi = 10.1021/om200884x | issue = 2}}</ref>