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국문초록 15
ABSTRACT 17
1. Introduction 19
2. Methods 26
2. 1 From commercially available chemical libraries to 'Fine Chemical Library' 27
2. 1. 1 power of discrimination (D) 28
2. 1. 2 principal components by PCA (Principal Components Analysis) 30
2. 2 From databases of biological active compounds to 'Drug Library' 36
2. 3 Construction of 'General Diverse Set' for high-throughput screening (HTS) 39
2. 4 Construction of 'Target-focused Compound Library' for in silico chemical genomics 52
3. Results and Discussions 57
3. 1 Construction of 'Fine Chemical Library' from commercially available compound databases 57
3. 1. 1 exact matching descriptors ordered by power of discrimination ( D) 58
3. 1. 2 exact matching principal components by PCA (Principal Components Analysis) 61
3. 2 Analysis of 'Drug Library' for knowledge-based medicinal approach 63
3. 3 Construction and analysis of 'General Diverse Set (for high-throughput screening (HTS) 65
3. 4 Construction and analysis of 'Antidepressant-focused Compound Library' for in silico chemical genomics 78
4. Conclusions 92
References 95
[Figure 1-1] A research flow of construction of 'General Diverse Set (10K)' and 'Target-focused Compound Library' 26
[Figure 2-1] Penalty function for a penalty range 44
[Figure 2-2] Penalty function for penalty profile histograms. Solid bars represent the required profile. Points represents values for the subset to be scored 46
[Figure 2-3] The distribution of selected compounds by minimum pairwise distance (Eq. 19): (a) penalty only, (b) diversity-penalty(range), (c) diversity-penalty(profile), and (d) diversity-penalty(range, profile). The white dots are commercially availabl 49
[Figure 2-4] The distribution of selected compounds by power sum (Eq. 20): (a) penalty only, (b) diversity-penalty(range), (c) diversity-penalty (profile), and (d) diversity-penalty(range, profile). The white dots are commercially available compounds and 50
[Figure 2-5] The distribution of selected compounds by product (Eq. 21): (a) penalty only, (b) diversity-penalty(range), (c) diversity-penalty(profile), and (d) diversity-penalty(range, profile). The white dots are commercially available compounds and th 51
[Figure 2-6] The model for construction of target-focused library. A left one presented a whole chemistry space with a commercially available chemical library (black dots) and known biological active compounds(red dots) for focused library (blue line). A 56
[Figure 3-1] The property profiles of molecular weight (MW): (CA : 969,218 commercially available compounds library, MDDR : 129,965 MDDR compounds library, 10K : 10,000 general diverse set, Drug : 1,804 drug library) 71
[Figure 3-2] The property profiles of AlogP98: (CA : 969,218 commercially available compounds library, MDDR : 129,965 MDDR compounds library, 10K : 10,000 general diverse set, Drug : 1,804 drug library) 72
[Figure 3-3] The property profiles of hydrogen-bond donors: (CA : 969,218 commercially available compounds library, MDDR : 129,965 MDDR compounds library, 10K : 10,000 general diverse set, Drug : 1,804 drug library) 73
[Figure 3-4] The property profiles of hydrogen-bond acceptors: (CA : 969,218 commercially available compounds library, MDDR : 129,965 MDDR compounds library, 10K : 10,000 general diverse set, Drug : 1,804 drug library) 74
[Figure 3-5] The property profiles of 2D polar surface area: (CA : 969,218 commercially available compounds library, MDDR : 129,965 MDDR compounds library, 10K : 10,000 general diverse set, Drug : 1,804 drug library) 75
[Figure 3-6] The property profiles of rotatable bonds: (CA : 969,218 commercially available compounds library, MDDR : 129,965 MDDR compounds library, 10K : 10,000 general diverse set, Drug : 1,804 drug library) 76
[Figure 3-7] The model for construction of target-focused library. A left Venn diagram shows simplified selected regions for focused library (yellow : focused library in 1st layer, red : 2nd layer, blue : 3rd layer, white : not selected regions for targe 80
[Figure 3-8] The 45 known antidepressant drugs in MDDR (Modern Drug Data Reports) 82
[Figure 3-9] The examples of antidepressant-focused compounds 85
[Figure 3-10] A compound distribution according to level of BBB penetration with known antidepressant drugs, antidepressant-focused library and general diverse set (10K) 88
[Figure 3-11] A compound distribution according to level of solubility with known antidepressant drugs, antidepressant-focused library and general diverse set (10K) 90
[Table 2-1] List of molecular descriptors 29
[Table 3-1] Commercially available chemical databases for this works 58
[Table 3-2] Result of redundancy check by exact matching descriptors ordered by the power of discrimination ( D) 59
[Table 3-3] The overview of redundancy check that compare with seven commercially available chemical databases 60
[Table 3-4] Result of redundancy check by exact matching principal components by PCA 62
[Table 3-5] Statistical summary of libraries. (CA, MDDR, general diverse set (10K) and Drug libraries) 77
[Table 3-6] The summary of antidepressant-focused library within each layers 84
[Table 3-7] Statistical summary of libraries. (CA, Drug, known antidepressant drugs and antidepressant-focused libraries) 86
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