Aouidate / Chemoinformatics-tutosLinks
Compilation of chemoinformatics and machine learning techniques
☆59Updated last month
Alternatives and similar repositories for Chemoinformatics-tutos
Users that are interested in Chemoinformatics-tutos are comparing it to the libraries listed below
Sorting:
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆83Updated 3 months ago
- ☆93Updated 6 months ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆70Updated 8 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆146Updated last week
- Kinase-focused fragment library☆66Updated 2 weeks ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆164Updated 2 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- A Consensus Docking Plugin for PyMOL☆76Updated last year
- rdkit scripts making life easier☆70Updated 2 weeks ago
- Creating machine learning algorithms from scratch☆18Updated 5 months ago
- ☆91Updated 3 years ago
- Ligand-Protein Interaction Mapping☆62Updated 4 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆72Updated 5 months ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆91Updated 5 months ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆70Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- ☆76Updated 2 years ago
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- 3D pharmacophore signatures and fingerprints☆107Updated 4 months ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆22Updated last year
- Python for chemoinformatics☆114Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- Implementations of different GNNs from scratch for chemists☆147Updated this week
- AI-powered Virtual Screening☆85Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆74Updated last year