FatimaNoor74 / VirtuDockDL
☆15Updated 7 months ago
Alternatives and similar repositories for VirtuDockDL:
Users that are interested in VirtuDockDL are comparing it to the libraries listed below
- ☆11Updated 10 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- ☆13Updated 6 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆10Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 7 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆14Updated last year
- ☆21Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆31Updated last month
- ☆26Updated 2 years ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆14Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 7 months 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
- ☆37Updated 6 months ago
- ☆12Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 4 months ago
- ☆13Updated 3 years ago
- Implementation for SuperWater☆27Updated 3 weeks ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 3 years ago
- ☆21Updated 4 months ago
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated 2 weeks ago
- Python API for Pharmer☆12Updated 5 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month