The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.
Topological Polar Surface Area: A Useful Descriptor in 2D-QSAR
Open accessAbstract
Topological polar surface area (TPSA), which makes use of functional group contributions based on a large database of structures, is a convenient measure of the polar surface area that avoids the need to calculate ligand 3D structure or to decide which is the relevant biological conformation or conformations. We demonstrate the utility of TPSA in 2D-QSAR for 14 sets of diverse pharmacological activity data. Even though a large pool of reports showing the importance of the classic 2D descriptors such as calculated logP (ClogP) and calculated molar refractivity (CMR) exists in the 2D-QSAR literature, this is the first report to demonstrate the value of TPSA as a relevant descriptor applicable to a large, structurally and pharmacologically diverse set of classes of compounds. We also address the limitations of applicability of this descriptor for 2D-QSAR analysis. We observed a negative correlation of TPSA with activity data for anticancer alkaloids, MT1 and MT2 agonists, MAO-B and tumor necrosis factor-alpha inhibitors and a positive correlation with inhibitory activity data for telomerase, PDE-5, GSK-3, DNA-PK, aromatase, malaria, trypanosomatids and CB2 agonists.
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Coumarins Derivatives as Dual Inhibitors of Acetylcholinesterase and Monoamine Oxidase
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Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions
Kim, C., Chandrasekaran, A., Huan, T. D., Das, D., & Ramprasad, R. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b02913 · Cited by 513
Issahaku, A. R., Mukelabai, N., Agoni, C., Rudrapal, M., Aldosari, S. M., Almalki, S. G., & Khan, J. (2022) · Scientific Reports · doi:10.1038/s41598-022-22668-1 · Cited by 93
Metadata
- Authors
- Prasanna, S., & Doerksen, R.
- Venue
- Current Medicinal Chemistry
- Publisher
- Bentham Science Publishers Ltd.
- Published
- 2009-01-01
- Volume
- 16
- Issue
- 1
- Pages
- 21-41
- ISSN
- 0929-8673 (ISSN-L)
- OpenAlex
- W2080447388
- Cited by
- 484
- References
- 44
- FWCI
- 1.74
- Type
- journal article
- Language
- en
- Open access
- green
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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