biocheming / watvinaLinks
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
☆69Updated 5 months ago
Alternatives and similar repositories for watvina
Users that are interested in watvina are comparing it to the libraries listed below
Sorting:
- Fully automated high-throughput MD pipeline☆70Updated 3 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆38Updated last week
- A universal structure-directed lead optimization☆51Updated 6 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, …☆63Updated 3 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆58Updated 5 months ago
- ☆46Updated 6 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆71Updated 8 months ago
- ☆51Updated 4 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆77Updated 3 weeks ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆100Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆56Updated 2 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated last week
- ☆39Updated 6 months ago
- ☆42Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆36Updated 11 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆41Updated last week
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆55Updated 4 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆123Updated 2 years ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆58Updated 9 months ago
- The public versio☆64Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated 2 months ago
- ☆95Updated 7 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago