OdinZhang / FragGenLinks
This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry
☆25Updated 3 months ago
Alternatives and similar repositories for FragGen
Users that are interested in FragGen are comparing it to the libraries listed below
Sorting:
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- ☆36Updated 2 months ago
- ☆47Updated last month
- ☆32Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆20Updated 2 years ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆19Updated last month
- ☆22Updated 10 months ago
- ☆17Updated 3 weeks ago
- Fragment-based Molecular Expansion☆20Updated last year
- ☆14Updated last year
- ☆17Updated 2 years ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆19Updated 3 weeks ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 5 months ago
- ☆27Updated 5 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…☆16Updated last year
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆17Updated 3 months ago
- ☆24Updated 8 months ago
- ☆14Updated 8 months ago
- ☆37Updated 3 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆16Updated 8 months ago
- ☆26Updated 2 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 5 months ago
- ☆17Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- ☆13Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year