oxpig / Fragmenstein
Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
☆13Updated last year
Alternatives and similar repositories for Fragmenstein:
Users that are interested in Fragmenstein are comparing it to the libraries listed below
- ☆21Updated 2 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆37Updated 6 months ago
- ☆11Updated 10 months ago
- ☆12Updated last year
- ☆20Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆14Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- ☆26Updated 2 years ago
- ☆16Updated 10 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…☆15Updated 10 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last month
- ☆16Updated 8 months ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆13Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- ☆33Updated last month
- ☆22Updated 4 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆11Updated 8 months ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last week
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year