drewnutt / open_combindLinks
Open-source docking pipeline leveraging pairwise statistics
☆13Updated 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:
- ☆17Updated 2 years ago
- Protein surface topographical mapping tool☆28Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 6 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆43Updated 3 weeks ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- (T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral an…☆14Updated 3 months ago
- Free Parametrization for Small Molecules☆47Updated 3 weeks ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Updated 4 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆54Updated this week
- Contributed and additional nodes for maize☆17Updated 7 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆31Updated last year
- Energy minimization post-processing used in PoseBusters☆12Updated 6 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- A tutorials suite for BioSimSpace.☆28Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- Open-source protein-based pharmacophore modeling software☆29Updated 8 months ago
- ☆51Updated 5 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 5 months ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Multiscale Simulation Tool for Backmapping☆19Updated last month
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 9 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆33Updated last month
- ☆26Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago