oxpig / AEV-PLIGLinks
☆23Updated 7 months ago
Alternatives and similar repositories for AEV-PLIG
Users that are interested in AEV-PLIG are comparing it to the libraries listed below
Sorting:
- 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
- ☆12Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 2 weeks ago
- ☆51Updated 4 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 11 months ago
- ☆17Updated 3 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ML-guided visual inspection for molecular docking☆20Updated 3 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 11 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Free Parametrization for Small Molecules☆36Updated 3 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆21Updated 2 weeks ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 6 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- ☆11Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆17Updated 2 months ago
- ☆16Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- Open-source online virtual screening tools for large databases☆30Updated last year
- ☆22Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- ☆27Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month