SAR Matrix Conditional Probabilities for Prospective Compound Design

An Excel sheet details conditional probability calculations for the SAR Matrix method, referencing Figure 3 of the publication by Gupta-Ostermann et al. It includes informative SARMs from the PRISM library, though proprietary restrictions exclude structural compound data. Key and value fragments of SARMs are provided with identifiers.

Use Cases

• Calculate conditional probabilities of compound activity based on the SAR Matrix method described in the publication.
• Analyze Structure-Activity Relationship Matrices (SARMs) derived from the PRISM library.
• Design prospective compounds using matrix-derived key and value fragment data.
• Benchmark new compound design algorithms against the provided conditional probability calculations.

Strengths

• Provides the exact calculations referenced in a peer-reviewed F1000Research publication.
• Includes informative SARMs from the PRISM library.
• Key and value fragments are provided with identifiers for analysis.

Limitations

• Structural information of compounds is excluded due to proprietary issues.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count and file size are unknown, which may limit suitability assessment.

Provenance

Source

Disha Gupta‐Ostermann, University of Bonn

Collection Method

Derived from the SAR Matrix method analysis published in F1000Research.