oxpig / AEV-PLIGLinks
☆21Updated 3 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…☆15Updated 11 months ago
- ☆12Updated last year
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 8 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last week
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last year
- ☆17Updated last week
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- ☆16Updated 11 months ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 8 months ago
- ☆11Updated 11 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- ☆45Updated 3 weeks ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆36Updated last week
- ML-guided visual inspection for molecular docking☆16Updated this week
- ☆26Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆10Updated 5 years ago
- Open-source online virtual screening tools for large databases☆21Updated 11 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago