Aouidate / Chemoinformatics-tutosLinks
Compilation of chemoinformatics and machine learning techniques
☆59Updated last year
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…☆81Updated last month
- ☆92Updated 4 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated 3 weeks ago
- Kinase-focused fragment library☆65Updated this week
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 3 months ago
- ☆91Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆70Updated 3 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- Ligand-Protein Interaction Mapping☆56Updated 2 months ago
- A Consensus Docking Plugin for PyMOL☆74Updated last year
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 2 years ago
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆67Updated 6 months ago
- Creating machine learning algorithms from scratch☆18Updated 3 months ago
- ☆76Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆140Updated 3 weeks ago
- A Python library for structural cheminformatics☆102Updated 2 months ago
- rdkit scripts making life easier☆70Updated 3 months ago
- Molecular Dynamics for Experimentalists☆58Updated this week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆143Updated 2 weeks ago
- CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses☆49Updated 6 months ago
- Python for chemoinformatics☆113Updated 4 years ago
- 3D pharmacophore signatures and fingerprints☆104Updated 2 months ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Smile2dock is a one stop molecular converter for docking programs☆18Updated 3 weeks ago
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆17Updated 7 months ago
- Practical Cheminformatics Blog Posts☆64Updated last week
- Open-source tool to generate 3D-ready small molecules for virtual screening☆58Updated this week
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago