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Cambridge MedChem Consulting

Open Source Molecular Modeling

I’ve updated the Computational chemistry page to include a recent excellent publication, Open Source Molecular Modeling DOI a review that categorizes, enumerate, and describe available open source software packages for molecular modeling and computational chemistry.

There is also an online database https://opensourcemolecularmodeling.github.io that covers most aspects of computational drug discovery

Methods
Development Activity
Usage Activity
Cheminformatics
Toolkits
Standalone Programs
Graphical Development Environments
Visualization
2D Desktop Applications (Table [2ddesktopviz])
3D Desktop Applications
Web-Based Visualization
QSAR/ADMET Modeling
Descriptor Calculators
Model Building
Model Application
Visualization
Quantum Chemistry
Ab initio Calcuation
Helper Applications
Visualization
Ligand Dynamics and Free Energy Calculations
Simulation Software
Simulation Setup and Analysis
Virtual Screening and Ligand Design
Ligand-Based
Docking and Scoring
Pocket Detection
Ligand Design

Added to Comp Chem Page