chang-group / ICoNLinks
Conformational sampling for highly flexible proteins
☆12Updated 9 months ago
Alternatives and similar repositories for ICoN
Users that are interested in ICoN are comparing it to the libraries listed below
Sorting:
- Deep generative modeling of protein structural ensembles☆29Updated last month
- ☆32Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆59Updated last week
- Pocket dynamics analysis tool☆16Updated 6 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆43Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆23Updated last year
- ☆39Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated 3 weeks ago
- ☆49Updated 2 years ago
- ☆17Updated 3 years ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆76Updated 10 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated 2 weeks ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 10 months ago
- ☆37Updated 3 months ago
- ☆14Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated 2 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆63Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆118Updated this week
- ☆13Updated 9 months ago
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆17Updated 9 months ago
- ☆57Updated 4 months ago
- Benchmarking code accompanying the release of `bioemu`☆47Updated 2 weeks ago
- ☆14Updated 3 years ago