JingHuangLab / EViSLinks
EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
☆14Updated 3 years ago
Alternatives and similar repositories for EViS
Users that are interested in EViS are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 weeks ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆18Updated 8 months ago
- ☆12Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- ☆26Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆12Updated 3 months ago
- ☆11Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 6 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆24Updated 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
- ☆21Updated 7 months ago
- ☆20Updated 2 years ago
- ☆48Updated 2 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆21Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Protein surface topographical mapping tool☆28Updated last year
- ☆35Updated last year
- ☆16Updated 2 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆13Updated last year