choderalab / pinot
Probabilistic Inference for NOvel Therapeutics
☆15Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for pinot
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last week
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- Tautomer ratios in solution☆25Updated 3 years ago
- ☆41Updated 2 years ago
- ☆10Updated last year
- ☆18Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆16Updated 2 years ago
- ☆23Updated 6 months ago
- faster docking☆19Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated 3 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆19Updated this week
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- ☆35Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆11Updated 5 years ago
- Computational Chemistry☆20Updated last month
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 6 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week