PatWalters / practicalcheminformaticsLinks
☆27Updated 4 years ago
Alternatives and similar repositories for practicalcheminformatics
Users that are interested in practicalcheminformatics are comparing it to the libraries listed below
Sorting:
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- ☆17Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆35Updated last year
- ChEMBL Similarity Search☆17Updated 5 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- ☆29Updated 9 months ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 4 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- ☆54Updated 3 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Open-source tool for synthons-based library design.☆85Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- ☆17Updated 2 years ago
- ☆29Updated 2 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- ☆40Updated 3 years ago