Chemical Databases
Comprehensive collections of chemical data, molecular structures, and bioactivity information
PubChem
Massive public database of chemical substances and their activities, maintained by the NCBI with millions of compounds.
ChEMBL
Manually curated database of bioactive molecules with drug-like properties from the European Bioinformatics Institute.
DrugBank
Unique bioinformatics resource combining detailed drug data with comprehensive drug target information.
ChemSpider
Free chemical structure database with fast text and structure search access to over 100 million structures.
NIST WebBook
Comprehensive thermochemical, thermophysical, and ion energetics data compiled by NIST standards.
Computational & Modeling Tools
Advanced software for molecular dynamics, quantum calculations, and computational chemistry
GROMACS
Versatile package for molecular dynamics simulations with support for hundreds to millions of particles.
Avogadro
Advanced molecule editor and visualizer designed for cross-platform computational chemistry applications.
AutoDock
Suite of automated docking tools designed to predict how small molecules bind to receptors of known 3D structure.
Cheminformatics & Data Analysis
Powerful tools for chemical data processing, machine learning, and molecular analysis
RDKit
Open-source cheminformatics toolkit in C++ and Python for machine learning, data analysis, and molecular processing.
Open Babel
Chemical toolbox designed to speak many languages of chemical data. Convert, analyze, and store molecular information.
DataWarrior
Free data visualization and analysis program with embedded cheminformatics functionality and interactive filtering.
Visualization Software
Professional molecular visualization tools for creating stunning 3D representations and animations
PyMOL
User-sponsored molecular visualization system on open-source foundation, maintained by Schrödinger for professional use.
VMD
Visual Molecular Dynamics - designed for modeling, visualization, and analysis of biological systems like proteins and nucleic acids.
Jmol
A Java-based molecular viewer for 3D chemical structures. Ideal for web pages, teaching, and research applications.
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