oxpig / PointVS
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)☆17Updated 5 months ago
- ☆12Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆16Updated 2 weeks ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Energy minimization post-processing used in PoseBusters☆11Updated last month
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- ☆25Updated 10 months ago
- ☆17Updated 9 months ago
- ☆42Updated this week
- ☆11Updated 10 months ago
- ☆16Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- ☆16Updated 2 years 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…☆15Updated 11 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆12Updated 11 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 9 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- ML-guided visual inspection for molecular docking☆15Updated 3 weeks ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year