| ABSTRACT | 第6-7页 |
| 摘要 | 第8-12页 |
| Chapter 1: Introduction | 第12-20页 |
| 1.1 Natural products in drug discovery | 第12页 |
| 1.2 Systematic methods in drug discovery | 第12-14页 |
| 1.3 The advances of identifying drug target interactions | 第14-15页 |
| 1.4 Ki: a description of ligand-protein binding affinity | 第15-16页 |
| 1.5 Protein-Ligand Interactions in Drug Discovery | 第16-17页 |
| 1.6 Drug target associations-based drug design | 第17-18页 |
| 1.7 Biological and structural activities-based drug design | 第18-20页 |
| Chapter 2: Systems-based drug screening from natural products | 第20-37页 |
| 2.1 The Challenges in drug discovery from natural products | 第20-23页 |
| 2.1.1 The complexity of natural products | 第20-21页 |
| 2.1.2 The lack of an integrated system for drug discovery | 第21-22页 |
| 2.1.3 The tendency of individualization | 第22-23页 |
| 2.2 The integrated methods for discovery of individual medicine | 第23-24页 |
| 2.3 Current computational approaches of drug screening | 第24-25页 |
| 2.4 In silico ADME methods for drug discovery | 第25-30页 |
| 2.4.1 Drug-likeness | 第26-27页 |
| 2.4.2 Oral bioavailability prediction | 第27-28页 |
| 2.4.3 Human intestinal absorption prediction | 第28页 |
| 2.4.4 Blood-brain barrier permeation | 第28-29页 |
| 2.4.5 Drug metabolism prediction | 第29-30页 |
| 2.5 Target Identification for drug discovery | 第30-34页 |
| 2.5.1 Direct biochemical methods | 第31-32页 |
| 2.5.2 ‘Omics’ methods | 第32页 |
| 2.5.3 Computational inference methods | 第32-34页 |
| 2.6 Systems and combination approaches to drug safety | 第34-37页 |
| Chapter 3: Pred-binding: Large-scale of protein-ligand binding affinity prediction | 第37-45页 |
| 3.1 Computation of molecular and protein descriptors | 第37-41页 |
| 3.2 Construction of training set and test set | 第41-42页 |
| 3.3 Support vector machine | 第42-43页 |
| 3.4 Random forest | 第43-44页 |
| 3.5 Model validation | 第44-45页 |
| Chapter 4: Results and Discussion | 第45-62页 |
| 4.1 Support vector machine (SVM) | 第45-47页 |
| 4.2 Random forest | 第47-57页 |
| 4.3 Conclusions | 第57-62页 |
| Chapter 5: Perspective and Challenges | 第62-65页 |
| Acknowledgement | 第65-66页 |
| Reference | 第66-77页 |
| ABBREVIATIONS | 第77-78页 |
| Curriculum Vitae | 第78-81页 |
