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Structure-Based Design
- Binding Site Assessment / Mapping
- Ligand Docking / Virtual Library Screening
- Structure-based Activity Modeling
- Protein Homology Modeling
- Ligand Conformational Analysis
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Ligand-Based QSAR Analysis
- 2D and 3D Descriptor-based Activity Models
- Pharmacophore
- Shape
- Substructure fingerprints
- ADME Property Modeling
- Ligand Conformational Analysis
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Custom Screening Collection Design and Assembly
- Identification of Target Family Interaction Motifs
- Identification, Filtering, and Prioritization of Compound Source Pools
- Design / Selection for Final Screening Collection
- Diversity
- Similary
- Informative
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