REFERENCES (1) MACCS Structural Keys. 2013, Accelrys, San Diego, CA. (2) Morgan, H. L. The Generation of a Unique Machine Description for Chemical Technique Developed at Chemical Abstracts Service. (2), 107–113. 1965, J. Chem. Doc. 5 (3) Riniker, S.; Landrum, G. a. Open-Source Platform to Benchmark Fingerprints for Ligand-Based Virtual Screening. 2013, (1), 26. J. Cheminform. 5 (4) Rogers, D.; Hahn, M. Extended-Connectivity Fingerprints. 2010, J. Chem. Inf. Model. 50 (5), 742–754. (5) Baskin, I.; Varnek, A. Building a Chemical Space Based on Fragment Descriptors. Comb. 2008, (8), 661–668. Chem. High Throughput Screen. 11 (6) Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. 1985, (4), J. Chem. Inf. Comput. Sci. 25 64–73. (7) Breiman, L.; Friedman, J.; Olshen, R. A.; Charles, J. S. Classification and Regression 1nd ed.; Breiman, L., Ed.; Wadsworth & Brooks/Cole Advanced Books & Software: Trees, Monterey, 1984. (8) Breiman, L. Random Forests. 2001, (1), 5–32. Mach. Learn. 45 (9) Friedman, J. H. Greedy Function Approximation: A Gradient Boosting Machine. Ann. (5), 1189–1232. 2001, Stat. 29 (10) Friedman, J. H. Multivariate Adaptive Regression Splines. 1991, (1), 1–67. Ann. Stat. 19
REFERENCES (1) MACCS Structural Keys. 2013, Accelrys, San Diego, CA. (2) Morgan, H. L. The Generation of a Unique Machine Description for Chemical Technique Developed at Chemical Abstracts Service. J. Chem. Doc. 1965, 5 (2), 107–113. (3) Riniker, S.; Landrum, G. a. Open-Source Platform to Benchmark Fingerprints for Ligand-Based Virtual Screening. J. Cheminform. 2013, 5 (1), 26. (4) Rogers, D.; Hahn, M. Extended-Connectivity Fingerprints. J. Chem. Inf. Model. 2010, 50 (5), 742–754. (5) Baskin, I.; Varnek, A. Building a Chemical Space Based on Fragment Descriptors. Comb. Chem. High Throughput Screen. 2008, 11 (8), 661–668. (6) Carhart, R. E.; Smith, D. H.; Venkataraghavan, R. Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. J. Chem. Inf. Comput. Sci. 1985, 25 (4), 64–73. (7) Breiman, L.; Friedman, J.; Olshen, R. A.; Charles, J. S. Classification and Regression Trees, 1nd ed.; Breiman, L., Ed.; Wadsworth & Brooks/Cole Advanced Books & Software: Monterey, 1984. (8) Breiman, L. Random Forests. Mach. Learn. 2001, 45 (1), 5–32. (9) Friedman, J. H. Greedy Function Approximation: A Gradient Boosting Machine. Ann. Stat. 2001, 29 (5), 1189–1232. (10) Friedman, J. H. Multivariate Adaptive Regression Splines. Ann. Stat. 1991, 19 (1), 1–67.
jm-2015-02038f_Supporting_Information.docx