choderalab / pinot
Probabilistic Inference for NOvel Therapeutics
☆15Updated 3 years ago
Alternatives and similar repositories for pinot:
Users that are interested in pinot are comparing it to the libraries listed below
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago
- ☆19Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Deep learning for compound price prediction☆19Updated 8 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆21Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆43Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- docking visualization with py3dmol and streamlit☆23Updated 4 years ago
- ☆37Updated last year
- ☆16Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- ☆45Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 11 months ago
- faster docking☆19Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 3 weeks ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year