I. I. Baskin and N. I. Zhokhova
458
41. Karpov PV, Baskin II, Palyulin VA, Zefirov NS (2011a) Virtual screening based on one-class
classification. Dokl Chem 437(2):107–111
42. Karpov PV, Osolodkin DI, Baskin II, Palyulin VA, Zefirov NS (2011b) One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase
kinase 3ÐÐ inhibitors. Bioorg Med Chem Lett 21(22):6728–6731
43. Markou M, Singh S (2003a) Novelty detection: a review—part 1: statistical approaches. Signal Process 83(12):2481–2497
44. Markou M, Singh S (2003b) Novelty detection: A review—part 2: neural network based approaches. Signal Process 83(12):2499–2521
45. Kearsley SK, Smith GM (1990) An alternative method for the alignment of molecular structures: maximizing electrostatic and steric overlap. Tetrahedron Comput Methodol 3(6 PART
C):615–633
46. Chang C-C, Lin C-J (2001) LIBSVM: a library for support vector machines. ACM Trans
Intel Syst Technol 2(3):27:21–27:27
47. Huang N, Shoichet BK, Irwin JJ (2006) Benchmarking sets for molecular docking. J Med
Chem 49(23):6789–6801
48. Fawcett T (2006) An introduction to ROC analysis. Pattern Recogn Lett 27(8):861–874
49. Maggiora GM (2006) On outliers and activity cliffs why QSAR often disappoints. J Chem Inf
Mod 46(4):1535–1535. doi:10.1021/ci060117s
50. Carbo-Dorca R, Besalu E (2006) Generation of molecular fields, quantum similarity measures and related questions. J Math Chem 39(3–4):495–510. doi:10.1007/s10910-005-9046-9
51. Van Damme S, Bultinck P (2009) 3D QSAR based on conceptual DFT molecular fields:
antituberculotic activity. J Mol Struct—THEOCHEM 943 (1–3):83–89. doi:10.1016/j.theochem.2009.10.031
52. Geerlings P, De Proft F, Langenaeker W (2003) Conceptual density functional theory. Chem
Rev 103(5):1793–1874. doi:10.1021/cr990029p
53. Cruz V, Ramos J, Munoz-Escalona A, Lafuente P, Pena B, Martinez-Salazar J (2004) 3DQSAR analysis of metallocene-based catalysts used in ethylene polymerisation. Polymer
45(6):2061–2072. doi:10.1016/j.polymer.2003.12.059
54. Cruz VL, Ramos J, Martinez S, Munoz-Escalona A, Martinez-Salazar J (2005) Structure–
activity relationship study of the metallocene catalyst activity in ethylene polymerization.
Organometallics 24(21):5095–5102. doi:10.1021/om050458f
55. Heritage TW, Ferguson AM, Turner DB, Willett P (1998) EVA: a novel theoretical descriptor for QSAR studies. In: Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design.
Ligand-protein complexes and molecular similarity, vol 2. Kluwer Academic Publishers,
London, pp 381–398
56. Wagener M, Sadowski J, Gasteiger J (1995) Autocorrelation of molecular surface properties
for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural
networks. J Am Chem Soc 117(29):7769–7775. doi:10.1021/ja00134a023
57. Silverman BD, Platt DE (1996) Comparative molecular moment analysis (CoMMA): 3DQSAR without molecular superposition. J Med Chem 39(11):2129–2140. doi:10.1021/
jm950589q
58. Todeschini R, Gramatica P (1998) New 3D molecular descriptors: the WHIM theory and
QSAR applications. In: Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design.
Ligand–protein complexes and molecular similarity, vol 2. Kluwer Academic Publishers,
London, pp 355–380
59. Pastor M, Cruciani G, McLay I, Pickett S, Clementi S (2000) GRid-INdependent descriptors
(GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.
J Med Chem 43(17):3233–3243. doi:jm000941m
60. Baroni M, Cruciani G, Sciabola S, Perruccio F, Mason JS (2007) A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for Ligands and Proteins
(FLAP): theory and application. J Chem Inf Mod 47(2):279–294
61. Cruciani G, Pastor M, Guba W (2000) VolSurf: a new tool for the pharmacokinetic optimization of lead compounds. Eur J Pharm Sci 11(Suppl. 2):S29–S39. doi:S0928098700001627
458
41. Karpov PV, Baskin II, Palyulin VA, Zefirov NS (2011a) Virtual screening based on one-class
classification. Dokl Chem 437(2):107–111
42. Karpov PV, Osolodkin DI, Baskin II, Palyulin VA, Zefirov NS (2011b) One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase
kinase 3ÐÐ inhibitors. Bioorg Med Chem Lett 21(22):6728–6731
43. Markou M, Singh S (2003a) Novelty detection: a review—part 1: statistical approaches. Signal Process 83(12):2481–2497
44. Markou M, Singh S (2003b) Novelty detection: A review—part 2: neural network based approaches. Signal Process 83(12):2499–2521
45. Kearsley SK, Smith GM (1990) An alternative method for the alignment of molecular structures: maximizing electrostatic and steric overlap. Tetrahedron Comput Methodol 3(6 PART
C):615–633
46. Chang C-C, Lin C-J (2001) LIBSVM: a library for support vector machines. ACM Trans
Intel Syst Technol 2(3):27:21–27:27
47. Huang N, Shoichet BK, Irwin JJ (2006) Benchmarking sets for molecular docking. J Med
Chem 49(23):6789–6801
48. Fawcett T (2006) An introduction to ROC analysis. Pattern Recogn Lett 27(8):861–874
49. Maggiora GM (2006) On outliers and activity cliffs why QSAR often disappoints. J Chem Inf
Mod 46(4):1535–1535. doi:10.1021/ci060117s
50. Carbo-Dorca R, Besalu E (2006) Generation of molecular fields, quantum similarity measures and related questions. J Math Chem 39(3–4):495–510. doi:10.1007/s10910-005-9046-9
51. Van Damme S, Bultinck P (2009) 3D QSAR based on conceptual DFT molecular fields:
antituberculotic activity. J Mol Struct—THEOCHEM 943 (1–3):83–89. doi:10.1016/j.theochem.2009.10.031
52. Geerlings P, De Proft F, Langenaeker W (2003) Conceptual density functional theory. Chem
Rev 103(5):1793–1874. doi:10.1021/cr990029p
53. Cruz V, Ramos J, Munoz-Escalona A, Lafuente P, Pena B, Martinez-Salazar J (2004) 3DQSAR analysis of metallocene-based catalysts used in ethylene polymerisation. Polymer
45(6):2061–2072. doi:10.1016/j.polymer.2003.12.059
54. Cruz VL, Ramos J, Martinez S, Munoz-Escalona A, Martinez-Salazar J (2005) Structure–
activity relationship study of the metallocene catalyst activity in ethylene polymerization.
Organometallics 24(21):5095–5102. doi:10.1021/om050458f
55. Heritage TW, Ferguson AM, Turner DB, Willett P (1998) EVA: a novel theoretical descriptor for QSAR studies. In: Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design.
Ligand-protein complexes and molecular similarity, vol 2. Kluwer Academic Publishers,
London, pp 381–398
56. Wagener M, Sadowski J, Gasteiger J (1995) Autocorrelation of molecular surface properties
for modeling corticosteroid binding globulin and cytosolic Ah receptor activity by neural
networks. J Am Chem Soc 117(29):7769–7775. doi:10.1021/ja00134a023
57. Silverman BD, Platt DE (1996) Comparative molecular moment analysis (CoMMA): 3DQSAR without molecular superposition. J Med Chem 39(11):2129–2140. doi:10.1021/
jm950589q
58. Todeschini R, Gramatica P (1998) New 3D molecular descriptors: the WHIM theory and
QSAR applications. In: Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design.
Ligand–protein complexes and molecular similarity, vol 2. Kluwer Academic Publishers,
London, pp 355–380
59. Pastor M, Cruciani G, McLay I, Pickett S, Clementi S (2000) GRid-INdependent descriptors
(GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.
J Med Chem 43(17):3233–3243. doi:jm000941m
60. Baroni M, Cruciani G, Sciabola S, Perruccio F, Mason JS (2007) A common reference framework for analyzing/comparing proteins and ligands. Fingerprints for Ligands and Proteins
(FLAP): theory and application. J Chem Inf Mod 47(2):279–294
61. Cruciani G, Pastor M, Guba W (2000) VolSurf: a new tool for the pharmacokinetic optimization of lead compounds. Eur J Pharm Sci 11(Suppl. 2):S29–S39. doi:S0928098700001627