chemosim-lab / ProLIFLinks
Interaction Fingerprints for protein-ligand complexes and more
☆470Updated last week
Alternatives and similar repositories for ProLIF
Users that are interested in ProLIF are comparing it to the libraries listed below
Sorting:
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆434Updated last year
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆290Updated last month
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆345Updated 3 weeks ago
- PDBFixer fixes problems in PDB files☆617Updated 3 months ago
- Plausibility checks for generated molecule poses.☆354Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated last week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆332Updated this week
- Interface for AutoDock, molecule parameterization☆329Updated this week
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆274Updated 2 years ago
- CReM: chemically reasonable mutations framework☆261Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆232Updated last month
- ChEMBL database structure pipelines☆229Updated 2 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆177Updated 3 months ago
- ☆365Updated 8 months ago
- Cloud-based molecular simulations for everyone☆469Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆272Updated this week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆320Updated 3 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆271Updated last month
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆257Updated 4 months ago
- Some useful RDKit functions☆214Updated 2 weeks ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆381Updated last month
- Tutorials to learn how to work with the RDKit☆303Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆667Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆203Updated 2 years ago
- Explainer for black box models that predict molecule properties☆346Updated 8 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆638Updated 3 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆246Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- ☆233Updated last month
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆312Updated 3 weeks ago