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:
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- ☆12Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 months ago
- ☆25Updated 11 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years 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
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆13Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- ☆26Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- ☆12Updated 11 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- ☆12Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- ☆21Updated 4 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- Code Space of SynLlama☆19Updated 2 weeks ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated 3 weeks ago
- ☆11Updated 11 months ago
- Deep Binding Structure RMSD Prediction☆22Updated 4 years ago
- ☆34Updated last year