oxpig / AEV-PLIGLinks
☆25Updated 9 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:
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆12Updated 2 years ago
- ☆52Updated 6 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…☆17Updated last year
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 8 months ago
- ☆19Updated 5 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 7 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Free Parametrization for Small Molecules☆48Updated last month
- Computational Chemistry Workflows☆56Updated 3 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 8 months ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆17Updated 3 weeks ago
- Open-source online virtual screening tools for large databases☆33Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Updated last year
- ML-guided visual inspection for molecular docking☆20Updated 5 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆25Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated 2 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 5 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆35Updated 4 months ago
- Consensus pharmacophore for Drug Design☆14Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆38Updated 2 weeks ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆43Updated 5 months ago