Molecular Diversity and Similarity Analysis Services

• Molecular Diversity Analysis
• Comparing and sorting databases by diversity
• Calculation of similarity indexes for any chemical compound with all compounds in any database
• Calculation of the complete similarity matrix for any database of chemical compounds
• Estimation of the whole diversity of any database of chemical compounds
• Selection of a diverse subset of compounds from any database of chemical compounds
• Selective import of a subset of dissimilar compounds from external database
• Heterocycles diversity analysis
• Heterocycles database generation
• Sorting databases by heterocycles diversity

Algorithms Used in Calculations

• Centroid algorithm
• Cluster Sampling
• Sum(Min.Dissimilarities) maximization
• Min.Dissimilarities maximization
• Sum(Dissimilarities) maximization
• Stepwise Elimination