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产品描述化合物筛选
首先从ChEMBL数据库筛选出80,000个具有蛋白酶抑制剂活性的独特分子作为参考集，该参考集包含活性低于10微摩尔的物质。通过基于二维指纹相似性对参考化合物集进行筛选，从内部数据库中遴选出约5,700个结构多样化的筛选化合物（图1）。该化合物库已排除PAINS（泛活性干扰化合物）、毒性及反应性化合物。
针对不同靶点开展了多项定制化分子对接实验。所有模拟计算（包括柔性对接、共价对接以及对组织蛋白酶B的化合物优化）均采用Sybyl-X软件完成。
用于构建该化合物库的蛋白酶靶点列表如下：
- 26S proteasome non-ATPase regulatory subunit 14
- ADAM (17, S4, S5)
- Alpha-chymotrypsin
- Aminopeptidase N
- Angiotensin-converting enzyme
- Anthrax lethal factor
- ATP-dependent Clp protease
- Beta-secretase 1
- Botulinum neurotoxin type A
- CAAX prenyl protease 1
- Calpain 1 and 2
- Carboxypeptidase A1 and B2
- Caspase (1, 3, 5-7)
- Cathepsin (B, K, L, S)
- Coagulation factor X and XII
- Collagenase
- Cruzipain
- Cysteine protease falcipain 2 and 3
- Cystinyl aminopeptidase
- Dipeptidyl peptidase II and IV
- Endoplasmic reticulum aminopeptidase 1 and 2
- Endothelin-converting enzyme 2
- Endothiapepsin
- Enteropeptidase
- Epoxide hydratase
- Gamma-secretase
- Glutamate carboxypeptidase II
- Hepatitis C virus NS3 protease/helicase
- Hepatitis C virus polyprotein
- HIV type 1 protease
- Kallikrein 7
- Legumain
- Leukocyte elastase
- Leukocyte proteinase 3
- Leukotriene A4 hydrolase
- Lysosomal Pro-X carboxypeptidase
- Matriptase
- Matrix metalloproteinase (1-3, 8-9, 12-13)
- Membrane-bound transcription factor site-1 protease
- Methionine aminopeptidase 1, 2
- Neprilysin
- Plasma kallikrein
- Plasmepsin 2
- Plasminogen
- Prenyl protein-specific protease
- Prolyl endopeptidase
- Proteasome Macropain subunit MB1
- Puromycin-sensitive aminopeptidase
- Renin
- Sentrin-specific protease 1, 6-8
- Seprase
- Serine protease hepsin
- Thermolysin
- Thrombin
- Tripeptidyl aminopeptidase
- Trypsin
- Tryptase beta-1
- Ubiquitin carboxyl-terminal hydrolase 1, 2, 7, L3
- Urokinase-type plasminogen activator
- Zinc aminopeptidase
图1. 蛋白酶靶向库中与已知蛋白酶抑制剂（CHEMBL）结构相似的化合物类似物。
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