Compound Development, Metabolites, and MMPA Insights
- Can I check the development phase and therapeutic indication of a compound?
- What are the compound's metabolites? Can I distinguish between predicted and experimental metabolites?
- How is a scaffold defined in CAS BioFinder?
- How can I explore localized structure-activity relationships (SAR) using matched molecular pairs analysis (MMPA)?
Diseases, Pathways, Biomarkers, and Development Insights
- How can I learn about proteins that are associated with a disease of interest to better and more quickly identify targets?
- How can I find information about pathways related to a specific protein?
- Which biomarkers can help me understand the mechanisms of a specific disease?
- Can I generate a summary of all relevant data for a disease and connected biomarkers when starting a new project?
Ligand Searching
For more information see Search Ligands by Target, Name, Disease, or Structure.
Navigating Pharmacology Data
For more information, see Ligand Pharmacology.
Predicting Ligand-Target Interactions
For more information, see Create a Predictive Analytics Result Set.
Prediction to Visualization: Exploring Ligand Properties in CAS BioFinder
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Can I predict key properties—like blood-brain barrier (BBB) penetration—for one or more compounds in development?
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Is it possible to identify similar ligands that also meet specific property requirements?
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How can I visualize the relationship between lipophilicity and logBB values within a subset of ligands?
Predictive Analytics
Overview
Target Affinity and Polypharmacology Potential
- Can I use the CAS BioFinder predictive tools to estimate the target affinity of novel compounds under development?
- How can I explore the untapped therapeutic potential of an approved drug?
Protein Structures, Binding Sites, and Ligand Interactions
- How can I learn about learn about ligand-target interaction patterns?
- How can I validate my recommended target before passing it to the chemistry team?
Scaffold-Target Interactions: From Motifs to Metrics
- What structure motifs are known to interact with the biological target I am studying?
- Which scaffold modifications have shown the most promising effects on target activity?
- How was the supporting data evaluated or validated in published studies?
Scaffold Searching
For more information, see Search Scaffolds by Target, Ligand Name, Disease, or Structure.
Smart Searching in CAS BioFinder: Ligands, Targets, and Structure Insights
- Can I explore known or predicted biological targets associated with a specific ligand I'm studying
- How can I find documented strategies in the literature for connecting two molecular fragments
- What resources are available to investigate structural variations and the synthetic methodologies used to link them?
Smart Strategies for Filtering, Comparing, and Interpreting Data in CAS BioFinder
- What types of pharmacological, ADME, or toxicity data can I expect to find in CAS BioFinder?
- If a ligand has been tested multiple times against the same target, how are the results presented—individually or as an average?
- What's the best way to filter and process result tables to extract only the data I need?
- How can I identify and highlight unconventional or unexpected findings in an answer set?
テーマ：チロシンプロテインキナーゼ JAK2 を標的にした治療薬の調査
- 特定の標的および疾患に対するリガンドの活性データ検索
- ある標的または疾患に対して活性の高いリガンドや分子骨格の確認
- AI を活用した化合物の活性予測
- 標的タンパク質の 3D モデルの検索