taoshen99 / AutoMolDesigner
The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.
☆23Updated 10 months ago
Alternatives and similar repositories for AutoMolDesigner:
Users that are interested in AutoMolDesigner are comparing it to the libraries listed below
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆21Updated 2 months ago
- ☆26Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 6 months ago
- ☆23Updated 3 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆19Updated last year
- Cloud-based Drug Binding Structure Prediction☆35Updated last week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆29Updated last week
- Open-source online virtual screening tools for large databases☆18Updated 8 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆41Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- Fully automated high-throughput MD pipeline☆55Updated 2 weeks ago
- ☆19Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 11 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- Lightweight induced fit docking☆20Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆15Updated 5 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 5 months ago
- Machine learning accelerated docking screens☆27Updated last month
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆20Updated 2 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆15Updated 8 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆58Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆23Updated last year