JenniferKim09 / FFLOMLinks
☆17Updated 2 years ago
Alternatives and similar repositories for FFLOM
Users that are interested in FFLOM are comparing it to the libraries listed below
Sorting:
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 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…☆17Updated last year
- ☆41Updated 9 months ago
- ☆53Updated 7 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆16Updated last year
- Code Space of SynLlama☆40Updated 2 weeks ago
- ☆17Updated last year
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 6 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- ☆27Updated 2 years ago
- ☆29Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Enhanced Thompson Sampling☆11Updated 8 months ago
- Code used in paper for G-loop mining.☆18Updated 10 months ago
- Code used to mine surfaces.☆25Updated 10 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Examples of MolScore implementations☆11Updated last year
- Screening protocol with AUTODOCK-GPU☆14Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- ☆26Updated 10 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated last week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago