drewnutt / open_combindLinks
Open-source docking pipeline leveraging pairwise statistics
☆15Updated last year
Alternatives and similar repositories for open_combind
Users that are interested in open_combind are comparing it to the libraries listed below
Sorting:
- ☆18Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated 2 months ago
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆16Updated 5 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆15Updated 8 months ago
- Free Parametrization for Small Molecules☆49Updated 2 months ago
- Protein surface topographical mapping tool☆28Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆55Updated this week
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- Energy minimization post-processing used in PoseBusters☆13Updated 8 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 5 months ago
- ☆25Updated 10 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 3 years ago
- ☆20Updated 6 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- Contributed and additional nodes for maize☆19Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆21Updated 3 months ago
- Python API for Pharmer☆12Updated 6 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆21Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Updated last year