VirtualFlow for Ligand Preparation
☆64Aug 31, 2025Updated 11 months ago
Alternatives and similar repositories for VFLP
Users that are interested in VFLP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆32Jan 27, 2024Updated 2 years ago
- VirtualFlow for Virtual Screening☆196Jul 6, 2026Updated last month
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jul 6, 2026Updated last month
- Prediction of ligand binding site☆15Feb 3, 2026Updated 6 months ago
- ☆86Dec 4, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆20Jan 31, 2021Updated 5 years ago
- Add CMAP parameters into common AMBER prmtop file☆14Sep 12, 2021Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆48Jul 22, 2026Updated 2 weeks ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆17Feb 4, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- The code for the QuickVina homepage.☆37Nov 7, 2022Updated 3 years ago
- Fully automated high-throughput MD pipeline☆105Jul 23, 2026Updated 2 weeks ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Jul 17, 2026Updated 3 weeks ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method…☆13Aug 22, 2019Updated 6 years ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆15Jan 25, 2024Updated 2 years ago
- ☆36Mar 26, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- DeltaVina scoring function☆41Apr 7, 2017Updated 9 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Molecular filtering for drug discovery.☆75May 19, 2025Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆14Feb 20, 2023Updated 3 years ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆22Aug 15, 2025Updated 11 months ago
- ☆57Jan 15, 2026Updated 6 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆87Jan 8, 2025Updated last year
- ☆16Apr 10, 2019Updated 7 years ago
- Python code to automatically interact with PDBePISA web server☆10Jun 27, 2022Updated 4 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Sep 30, 2020Updated 5 years ago