AnHorn / AIMLinker
Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design
☆10Updated last year
Alternatives and similar repositories for AIMLinker:
Users that are interested in AIMLinker are comparing it to the libraries listed below
- ☆26Updated 2 years ago
- ☆12Updated last year
- ☆11Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 3 weeks ago
- ☆16Updated 10 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- ☆14Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 11 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 2 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆14Updated last year
- ☆13Updated 6 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 3 years ago
- ☆16Updated 8 months ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- ☆13Updated 3 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆24Updated last month
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated last month
- Code used to mine surfaces.☆14Updated 2 months ago
- ☆12Updated 11 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
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- ☆21Updated 2 months ago
- ☆10Updated 5 years ago