plainerman / DiffDock-Pocket
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
☆28Updated 8 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☆33Updated 5 months ago
- ☆57Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆31Updated last month
- A universal structure-directed lead optimization☆32Updated this week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆17Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆56Updated 5 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆41Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆62Updated 3 months ago
- ☆56Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆32Updated 2 years ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆42Updated last week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated this week
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆10Updated 8 months ago
- ☆18Updated 2 months ago
- Thompson Sampling☆66Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆19Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated last week
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆26Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆27Updated last week
- ☆32Updated 11 months ago
- ☆45Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- ☆14Updated 2 years ago
- Convert coarse-grained protein structure to all-atom model☆37Updated 9 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 7 months ago