What is the Basic Module?
MedChem Studio’s Basic Module allows one to perform class generation. This technology reproduces the chemist’s reasoning by automatically organizing molecules into chemical families based on shared scaffolds:
- “Frameworks” class generation option similar to the Murcko assemblies method
- Uses maximum common substructures (MCSs) rather than fingerprints, so results are chemically intuitive
- Learns scaffolds from the data rather than reading them from a pre-defined list, so novel structural motifs can be discovered
- Provides an ideal starting point for local QSAR generation, molecule design, and other analysis tasks
8.21.14 - This video shows how MedChem Studio™ can be used to analyze percent inhibition data from a high-throughput screening experiment in order to identify candidates for further optimization. medchem studio