drewnutt / open_combind
Open-source docking pipeline leveraging pairwise statistics
☆12Updated 8 months ago
Alternatives and similar repositories for open_combind:
Users that are interested in open_combind are comparing it to the libraries listed below
- ☆15Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 10 months ago
- (T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral an…☆11Updated 5 months ago
- Contributed and additional nodes for maize☆14Updated last week
- Protein surface topographical mapping tool☆27Updated last year
- ☆18Updated 5 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆40Updated 2 months ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆22Updated 10 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- The Automated Protein-Protein Free Energy tooL (APPFEL.py) is designed to calculate the affinity of any protein-protein complex starting …☆10Updated 10 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated last month
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆14Updated last month
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆35Updated 3 weeks ago
- ☆23Updated 4 months ago
- Open-source protein-based pharmacophore modeling software☆21Updated last month
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆13Updated 9 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 4 months ago
- ☆32Updated 9 months ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated 3 weeks ago
- ☆15Updated last year
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- ☆16Updated 7 months ago