chang-group / ICoNLinks
Conformational sampling for highly flexible proteins
☆12Updated 10 months ago
Alternatives and similar repositories for ICoN
Users that are interested in ICoN are comparing it to the libraries listed below
Sorting:
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 8 months ago
- Pocket dynamics analysis tool☆16Updated 7 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆45Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- ☆49Updated 2 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- ☆32Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆60Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last week
- ☆14Updated 3 years ago
- ☆15Updated 3 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆20Updated 11 months ago
- ☆25Updated last year
- few-shot compound activity regression☆13Updated last year
- ☆39Updated last week
- ☆39Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆28Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- ☆58Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆27Updated last month
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆72Updated 2 weeks ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆121Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆28Updated 5 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- ☆56Updated last year
- ☆19Updated 6 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year