taoshen99 / AutoMolDesignerLinks
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
☆27Updated last year
Alternatives and similar repositories for AutoMolDesigner
Users that are interested in AutoMolDesigner are comparing it to the libraries listed below
Sorting:
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 11 months ago
- ☆19Updated 10 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last month
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- ☆50Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- ☆17Updated 2 weeks ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆20Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 2 months ago
- ☆22Updated 5 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆13Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 2 months ago
- Fully automated high-throughput MD pipeline☆63Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆21Updated last year
- ☆12Updated last year
- ☆23Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆27Updated last month
- ☆25Updated 11 months ago
- Energy minimization post-processing used in PoseBusters☆12Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆21Updated 7 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 4 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆52Updated last month
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year