tiejundong / FlexPoseLinks
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
☆53Updated last year
Alternatives and similar repositories for FlexPose
Users that are interested in FlexPose are comparing it to the libraries listed below
Sorting:
- ☆32Updated 2 years ago
- ☆40Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- Diffusion model based protein-ligand flexible docking method☆106Updated 8 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆92Updated 3 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆53Updated last month
- ☆39Updated 3 months ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 2 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆33Updated 9 months ago
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆59Updated last month
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆63Updated 3 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 7 months ago
- ☆36Updated 3 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆65Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 9 months ago
- ☆26Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆73Updated 3 weeks ago
- ☆62Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- ☆101Updated 2 years ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆24Updated 2 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆34Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 2 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆14Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago