生命科學案例研究-Life Science Case Studies
Browse by Application Area

  

Target Modeling and Analysis

Tools and methods used in Discovery Studio® for the visualization, characterization and analysis of the electrostatic effects on the alkali-activated K+ channel, TASK-2
Antibody Modeling: A quick reference guide to building Antibody homology models, and graphical identification and refinement of CDR loops in Discovery Studio
Prediction of Binding Free energies: Application to Class 1 MHC- Peptide binding Free Energies Predictions based on homology models using Discovery Studio and Pipeline Pilot
Protein-protein docking studies of alpha-lytic protease with 2 inhibitors using ZDOCKpro
Automated de novo Electron density Map Tracing for the Structural Genomics Era
High-throughput Structural Prediction and Functional Annotation of Proteomic Sequences
Can we use homology models in protein-protein docking
CASP6: ChiRotor and Looper for Side-Chain and Loop Optimization
Creating a Smart Virtual Screen Protocol, Part I: Preparing the Target Protein
Evolutionary Trace analysis of dihydrofolate reductase (DHFR)
Mass Spec Searching Against A Highly Annotated Protein Database
Prediction and Analysis of Transmembrane Proteins Using Sequence Analysis Tools  

Structure-Based Drug Design

 
Ligand-Based Drug Design
Identification of a Potent Non-Peptic Small Molecule Antagonist with Catalyst
Using combined active and inactive data from HTS to reduce false positives and yield better enrichments (Catalyst)

ADME and Toxicology

Computation of Ligand States in Preparation for Design Against Biological Targets
Simple, Efficient Computational Tools to Facilitate Drug Discovery
Discovery of novel insect repellent candidates with predictive pharmacophores identified with Accelrys’ Catalyst software environment
Finding 'Bioactive' Conformations using Catalyst's Conformer Generation Algorithm

毒素分子中的運動與結構變化︰作為蛋白質工程學架構的可能用途
髮夾形成蛋白的膠粒結合體的組態:結合核磁共振與分子動力學之研究
由分子動力學模擬所帶來的b2-微球蛋白中因結合銅離子所導致的不穩定性的分子基礎
以分子動力學模擬所預測的蛋白質多重迴圈構型與核磁共振的結果一致


針對結構生物學家及新藥開發人員的蛋白質-配體交互作用應用實例
4a型代謝麩胺酸感受器之細胞外域的3D結構模型︰活化過程的新想法
作為非類固醇系Phytoestrogens的Prenylflavonoids和有關的構造-活性間的關係
苯甲酰胺和Benzamidine作為EGFR及thyrosin激酶的專一抑制劑
LigandFit: 根據形狀所做的蛋白質活性站點與配體間高速對位的新方法


針對結構生物學家的蛋白質-蛋白質交互作用應用實例
利用生物信息,ZDOCK取樣技術,及以DFIRE統計能量函數導引之叢集所作的對位預測
ZDOCK和RDOCK在CAPRI第3,4和5回合之表現
用蛋白質-蛋白質對位方法來作的複雜蛋白質互動關係分析
抗體抗原結合點靜電特性的差異:特異性和交叉反應性

針對新藥開發研究者的Rational Drug Design (RDD) 應用實例
以3D數據庫查尋技術所發現的新的血管系膜細胞增殖抑制劑
作為醛式糖還原酶抑制劑的5-arylidene-2,4-thiazolidinediones的結構活性關係與分子模型
用來尋找CYP2D6可能抑制劑的預測模型
標楷體以形狀為基礎之虛擬篩選的成功案例:Type I TGF β Receptor Kinase 的強力抑制劑的發現

針對新藥開發研究者、結構生物學家的Structure Based Drug Design (SBDD) 應用實例
最強力的Leucine Aminopeptidase有機磷抑制劑︰以結構為本之設計,其化學和活性
DT-Diaphorase活性點殘基的綜合探討︰作為DT-Diaphorase受質的Benzimidazolediones的合理設計
對Cdk4的選擇性抑制劑開發的新方法:根據Cdk4特定的胺基酸殘基的位置所作的資料庫設
新的Chk1抑制劑的以結構為本之設計:氫鍵和蛋白質-配體間親合力的深入探討