pubchem-database

Utilities to programmatically query the PubChem database

InertDB, a resource of biologically inactive small molecules

moleXa is a web application that makes it easy to explore and visualize molecules in 3D

PubChem Information Viewer

A collection of Alfred workflows

Identifying Drugs similar to prednisone for the treatment of Autoimmune Pancreatitis. Tools such as RDKit, KNIME are used, Datasets are extracted for reference and analysis from PubChem. The goal of this project to explore potential drug alternatives using computational tools like KNIME.

A Python script predicting pIC50 values of compounds obtained from the ChEMBL database against the target protein, aromatase. The molecular descriptor used in this script is PubChem fingerprint.

An educational backend proxy server for PubChem API access with enhanced molecular data and features.

Extracting SMILE Structure and IUPAC Name of Drugs from PubChem using Drug Names

Retrieve PubChem data in tabular format

Computational drug discovery project using molecular docking, virtual screening, and ADME analysis to identify plant-derived DNMT1 inhibitors against colorectal cancer using AlphaFold, AutoDock Vina, PyRx, SwissADME, TCGA, and CPTAC datasets.

An automated end-to-end bioinformatics ETL pipeline using Python, PubChem API, and SQL to simulate virtual screening of natural substrates vs. synthetic inhibitors.

Cheminformatical telegram bot. It can help you to find amount of data about the substance