oxpig / PointVSLinks
SE(3)-equivariant point cloud networks for virtual screening
☆11Updated 2 years ago
Alternatives and similar repositories for PointVS
Users that are interested in PointVS are comparing it to the libraries listed below
Sorting:
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 9 months ago
- ☆50Updated 3 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- ☆12Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆12Updated 4 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆21Updated this week
- ☆17Updated 3 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆15Updated 8 months ago
- ☆25Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆13Updated 6 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- ☆16Updated 6 months ago
- ☆25Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆25Updated 2 years ago
- ☆12Updated last year
- ☆20Updated 2 years ago
- ☆23Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- ☆17Updated 2 years ago