plainerman / DiffDock-Pocket
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
☆30Updated 9 months ago
Alternatives and similar repositories for DiffDock-Pocket:
Users that are interested in DiffDock-Pocket are comparing it to the libraries listed below
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 6 months ago
- A universal structure-directed lead optimization☆39Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆33Updated 2 weeks ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆21Updated 2 weeks ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆41Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆63Updated 2 weeks ago
- ☆37Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- This is a GitHub Repository containing the data and code used for a thorough comparison of 11 ligand binding site prediction tools☆15Updated 5 months ago
- ☆38Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆37Updated 5 months ago
- ☆58Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆32Updated 2 years ago
- ☆56Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆63Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆12Updated 10 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated last month
- An open library to work with pharmacophores.☆45Updated last year
- ☆47Updated last month
- ☆18Updated 2 years ago
- The public versio☆52Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆18Updated 3 months ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- ☆27Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- ☆55Updated last year