biocheming / watvinaLinks
implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking
☆64Updated 2 months ago
Alternatives and similar repositories for watvina
Users that are interested in watvina are comparing it to the libraries listed below
Sorting:
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆63Updated 4 months ago
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆55Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks ago
- ☆39Updated 10 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 2 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- ☆45Updated 3 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆45Updated 3 weeks ago
- ☆65Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated last week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- ☆32Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆40Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆66Updated last month
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆54Updated last month
- ☆89Updated 3 months ago
- a tool for protein-ligand binding affinity prediction☆36Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated this week
- ☆56Updated 2 years ago
- ☆35Updated 2 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆18Updated 3 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 7 months ago