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 2 months ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆70Updated 7 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- ☆93Updated 6 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- ☆91Updated 3 years ago
- Kinase-focused fragment library☆65Updated last month
- Simple protein-ligand complex simulation with OpenMM☆87Updated last year
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆161Updated last month
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 5 months ago
- Creating machine learning algorithms from scratch☆18Updated 4 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆72Updated 4 months ago
- ☆76Updated 2 years ago
- Ligand-Protein Interaction Mapping☆59Updated 3 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆143Updated 2 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated 2 weeks ago
- Python for chemoinformatics☆113Updated 4 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- A Consensus Docking Plugin for PyMOL☆75Updated last year
- 3D pharmacophore signatures and fingerprints☆107Updated 3 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆64Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆60Updated 2 weeks ago
- Practical Cheminformatics Blog Posts☆66Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- PandaDock: A Physics-Based Molecular Docking using Python☆73Updated 3 weeks ago
- rdkit scripts making life easier☆70Updated 4 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆63Updated 2 years ago
- Fully automated high-throughput MD pipeline☆67Updated this week