About ChemSimile Explorer
A comprehensive chemical compound search and analysis platform powered by PubChem data.
ChemSimile Explorer is a web-based tool designed for researchers, chemists, and pharmaceutical professionals to explore chemical compounds and discover molecular similarities. Built on top of PubChem's vast chemical database, our platform provides intuitive access to millions of chemical structures and their properties.
Whether you're conducting drug discovery research, analyzing molecular properties, or exploring chemical space, ChemSimile Explorer offers the tools you need to make informed decisions about chemical compounds.
Compound Search
Search for chemical compounds by name or PubChem CID. View detailed 2D structures, molecular properties, and comprehensive drug-like metrics including molecular weight, XLogP, hydrogen bond donors/acceptors, TPSA, and rotatable bonds.
Tanimoto Similarity Search
Input a SMILES notation to discover structurally similar compounds using Tanimoto coefficient scoring. Adjust similarity thresholds to control result precision and explore up to 40 similar compounds with detailed comparison metrics.
Drug-Likeness Analysis
Evaluate compounds against Lipinski's Rule of Five to assess drug-likeness. View violations and understand why certain compounds may or may not make good drug candidates.
2D Structure Visualization
View high-quality 2D molecular structures rendered directly from PubChem, making it easy to visually compare compounds and understand structural relationships.
All chemical data is sourced from PubChem, a database of chemical molecules and their activities maintained by the National Center for Biotechnology Information (NCBI), part of the United States National Library of Medicine.
PubChem contains information on millions of compounds, including chemical structures, physical properties, biological activities, safety information, patents, and more. It is freely accessible to the public and continuously updated with new data.
ChemSimile Explorer is designed for research and educational purposes. While we strive to provide accurate and up-to-date information from PubChem, this tool should not be used as the sole basis for critical decisions in drug development, clinical applications, or other professional contexts.
Always verify critical information with primary sources and consult with qualified professionals for specific applications.