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BIBLIOGRAPHY
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Cordella et al., "A (Sub)Graph Isomorphism Algorithm for Matching Large
Graphs." IEEE Transactions on Pattern Analysis and Machine Intelligence,
2005. 26(10): 1367-1372
Ertl et al., "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, 2000. 43:
3714-3717.
Jorgensen et al. "Development and Testing of the OPLS All-Atom Force Field
on Conformational Energetics and Properties of Organic Liquids." Jounal of
the American Chemical Society, 1996. 118: 11225-11236.
Lee et al., "A robust method for searching the smallest set of smallest rings
with a path-included distance matrix." PNAS, 2009. 106(41): 17355 - 17358
Moriguchi et al., "Simple Method of Calculating Octanol/Water Partition
Coefficient." Chemical and Pharmaceutical Bulletin, 1992. 40(1): 127–130.
Moriguchi et al., "Comparison of Reliability of log P Values for Drugs
Calculated by Several Methods." Chemical and Pharmaceutical Bulletin,
1994. 42(4), 976-978.
Parsons et al, "Practical Conversion from Torsion Space to Cartesian Space for
In Silico Protein Synthesis." Journal of Computational Chemistry, 2005.
26(10): 1063-1068.
Randic, Milan, "On Characterization of Molecular Branching." Journal of the
American Chemical Society, 1975. 97(23): 6609-6615.
Rappe et al., "UFF, a Full Periodic Table Force Field for Molecular Mechanics
and Molecular Dynamics Simulations." Journal of the American Chemical
Society, 1992. 114: 10024-10035.
Weininger, "SMILES, a Chemical Language and Information System. 1. Introduction
to Methodology and Encoding Rules" Journal of Chemical Information and
Computer Sciences, 1988. 28: 31-36
Zhao et al., "Fast Calculation of van der Waals Volume as a Sum of Atomic and
Bond Contributions and Its Application to Drug Compounds" Journal of
Organic Chemistry, 2003. 68(19): 7368–7373