plainerman / DiffDock-Pocket
Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility
☆23Updated 4 months ago
Related projects ⓘ
Alternatives and complementary repositories for DiffDock-Pocket
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆29Updated last month
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆38Updated last week
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆47Updated 3 months ago
- Pocket dynamics analysis tool☆12Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆30Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- ☆50Updated 11 months ago
- Delete: Directly optimizing lead in protein pockets, including linker design, fragment elaboration, scaffold hopping and side-chain deco…☆22Updated 2 months ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Automate MD associated calculations☆35Updated this week
- ☆32Updated last year
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- ☆10Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated 8 months ago
- ☆16Updated 2 years ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated 3 weeks ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 11 months ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆35Updated last week
- Computational Chemistry Workflows☆53Updated 2 years ago
- The public versio☆36Updated last year
- ☆53Updated last year
- ☆14Updated 2 years ago
- ☆18Updated last year
- ☆26Updated 7 months ago
- ☆30Updated 7 months ago
- ☆48Updated 11 months ago