biocheming / watvinaLinks
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
☆67Updated 4 months ago
Alternatives and similar repositories for watvina
Users that are interested in watvina are comparing it to the libraries listed below
Sorting:
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆93Updated 4 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆66Updated this week
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 7 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, …☆60Updated last month
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆55Updated 3 weeks ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 4 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆74Updated 3 weeks ago
- A universal structure-directed lead optimization☆45Updated 4 months ago
- Fully automated high-throughput MD pipeline☆64Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆51Updated 3 months ago
- ☆43Updated 4 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆57Updated 3 months ago
- ☆37Updated 4 months ago
- ☆50Updated 3 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆50Updated last month
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆45Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆15Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆112Updated 9 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 10 months ago
- ☆93Updated 5 months ago
- ☆67Updated last year
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆56Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆68Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆41Updated last year