MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.
☆14Jul 28, 2026Updated 3 months ago
Alternatives and similar repositories for MolDockLab
Users that are interested in MolDockLab are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆71Jul 5, 2026Updated 4 months ago
- ☆19Aug 5, 2023Updated 3 years ago
- Parallel Molecular Docking using PLANTS software☆15Dec 8, 2024Updated last year
- Combines FRESEAN mode analysis of a protein (based on a CG representation) with enhanced sampling using metadynamics☆17Updated this week
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆16Jul 27, 2024Updated 2 years 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.
- Pharmacon: A Molecular Dynamics Analysis Toolkit☆25Oct 5, 2026Updated last month
- ☆71Mar 16, 2025Updated last year
- ☆10Apr 24, 2025Updated last year
- GPU-accelerated (CUDA) contact molecular surface (CMS) and Lawrence & Colman shape complementarity (SC) for protein design☆32Sep 26, 2026Updated last month
- A collection of virtual screening benchmarking☆12Sep 16, 2023Updated 3 years ago
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- Codes for GMX_MMPBSA on Colab & HPC/Jupyter (Molecular Mechanics Poisson-Boltzmann Surface Area on Cloud Computing)☆12Oct 18, 2025Updated last year
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- From Millions to Hits: A Practical HTVS Workflow☆20Sep 6, 2026Updated 2 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆12Apr 29, 2026Updated 6 months ago
- Chemical compound registration system: lightweight, flexible, hackable☆16Mar 11, 2026Updated 8 months ago
- Fast protein backbone flexibility prediction model☆43Sep 9, 2026Updated 2 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Oct 8, 2026Updated last month
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆36Apr 10, 2026Updated 7 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆11Oct 2, 2026Updated last month
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆22Jul 6, 2026Updated 4 months ago
- Gromacs topology template generator☆16Jul 15, 2021Updated 5 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆20Jun 13, 2025Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Oct 2, 2026Updated last month
- ☆12Dec 6, 2025Updated 11 months ago
- ☆40Jun 10, 2025Updated last year
- Fork of Q. A program for understanding biomolecular properties with molecular dynamics under the hood.☆10Sep 10, 2021Updated 5 years ago
- Using a joint AE and property prediction model to estimate OOD molecules and quantify unfamiliarity☆29Apr 25, 2026Updated 6 months ago
- Tutoriales de Quimioinformática aplicada al diseño de fármacos☆22Mar 28, 2025Updated last year
- Cloud-Native Continuous Software Engineering Automation for Python Packages on GitHub☆11Apr 14, 2026Updated 7 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆34Dec 28, 2024Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆23Dec 11, 2024Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆24Feb 2, 2024Updated 2 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆19Dec 26, 2022Updated 3 years ago
- ☆14Jun 23, 2025Updated last year
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 3 years ago
- ☆15May 17, 2024Updated 2 years ago
- ☆15Nov 18, 2025Updated 11 months ago
Are these results useful?