taoshen99 / AutoMolDesignerLinks
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
☆26Updated 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☆21Updated 9 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 5 months ago
- ☆25Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated this week
- 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 10 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Cloud-based Drug Binding Structure Prediction☆37Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last week
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Code Space of SynLlama☆17Updated last month
- ☆26Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- ☆21Updated 5 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated this week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆18Updated 2 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 8 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- ☆16Updated 8 months ago
- ☆45Updated 3 weeks ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆21Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year