bibliography

[AM87]

M. H. Abraham and J. C. McGowan. The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography. Chromatographia, 23(4):243–246, April 1987. URL: http://link.springer.com.remote.library.osaka-u.ac.jp/article/10.1007/BF02311772, doi:10.1007/BF02311772.

[BM96]

Guy W. Bemis and Mark A. Murcko. The Properties of Known Drugs. 1. Molecular Frameworks. Journal of Medicinal Chemistry, 39(15):2887–2893, January 1996. URL: http://dx.doi.org/10.1021/jm9602928, doi:10.1021/jm9602928.

[ERS00]

Peter Ertl, Bernhard Rohde, and Paul Selzer. Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties. Journal of Medicinal Chemistry, 43(20):3714–3717, October 2000. URL: http://dx.doi.org/10.1021/jm000942e, doi:10.1021/jm000942e.

[GGSS94]

J. Galvez, R. Garcia, M. T. Salabert, and R. Soler. Charge Indexes. New Topological Descriptors. Journal of Chemical Information and Computer Sciences, 34(3):520–525, May 1994. URL: http://dx.doi.org/10.1021/ci00019a008, doi:10.1021/ci00019a008.

[HK95]

Lowell H. Hall and Lemont B. Kier. Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information. Journal of Chemical Information and Computer Sciences, 35(6):1039–1045, November 1995. URL: http://dx.doi.org/10.1021/ci00028a014, doi:10.1021/ci00028a014.

[NNG+06]

Ramaswamy Nilakantan, David S. Nunn, Lynne Greenblatt, Gary Walker, Kevin Haraki, and Dominick Mobilio. A Family of Ring System-Based Structural Fragments for Use in Structure−Activity Studies: Database Mining and Recursive Partitioning. Journal of Chemical Information and Modeling, 46(3):1069–1077, May 2006. URL: http://dx.doi.org/10.1021/ci050521b, doi:10.1021/ci050521b.

[RD13]

Kunal Roy and Rudra Narayan Das. QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna. Journal of Hazardous Materials, 254–255:166–178, June 2013. URL: http://www.sciencedirect.com/science/article/pii/S0304389413001994, doi:10.1016/j.jhazmat.2013.03.023.

[RG04]

Kunal Roy and Gopinath Ghosh. QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Substituted Benzenes. Journal of Chemical Information and Computer Sciences, 44(2):559–567, March 2004. URL: http://dx.doi.org/10.1021/ci0342066, doi:10.1021/ci0342066.

[WC99]

Scott A. Wildman and Gordon M. Crippen. Prediction of Physicochemical Parameters by Atomic Contributions. Journal of Chemical Information and Computer Sciences, 39(5):868–873, September 1999. URL: http://dx.doi.org/10.1021/ci990307l, doi:10.1021/ci990307l.

[ZAZ03]

Yuan H. Zhao, Michael H. Abraham, and Andreas M. Zissimos. Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds. The Journal of Organic Chemistry, 68(19):7368–7373, September 2003. URL: http://dx.doi.org/10.1021/jo034808o, doi:10.1021/jo034808o.