similarity-searching

What problem does it solve?

This Skill simplifies the search for molecular analogs and helps diagnose activity cliffs in drug discovery, by performing similarity searching on molecular structures using various coefficients and methodologies.

Core Features & Use Cases

• Molecular Similarity Searching: Perform searches based on Tanimoto, Tversky, Dice, and cosine coefficients on molecular fingerprints.
• Scaffold-Hopping and Lead Optimization: Offers symmetric and asymmetric measures for searching, as well as methods for activity cliff diagnosis and large-library nearest neighbor methods.
• Use Case: Identify potential drug-like molecules that share similar structural features with a given query molecule, aiding in lead optimization and drug discovery.

Quick Start

Load the similarity-searching skill to find analogs of a query molecule 'query.smi' in your library 'library.smi'.