Screening protocol with AUTODOCK-GPU
☆14Feb 27, 2023Updated 3 years ago
Alternatives and similar repositories for screening_protocol
Users that are interested in screening_protocol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Some demos using Nvidia RAPIDS for Cheminformatics☆14Aug 17, 2020Updated 6 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆65Updated this week
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆59Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Sharable sticky notes for chrome☆21Jun 3, 2024Updated 2 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 8 years ago
- Automatic CHARMM-GUI browser interaction with Python☆21Mar 20, 2023Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Updated this week
- Code from the paper "You need 27 tickets to guarantee a win on the UK National Lottery"☆17Nov 20, 2023Updated 2 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 5 months ago
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆14Jul 16, 2020Updated 6 years ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆19Mar 31, 2021Updated 5 years ago
- ☆66Feb 16, 2021Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆39Mar 19, 2025Updated last year
- Accurate Machine Learning Based Germination Detection, Prediction and Quality Assessment of Different Seed Cultivars☆18Jul 24, 2023Updated 3 years ago
- 3D ligand-based pharmacophore modeling☆56Apr 18, 2026Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Updated this week
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆19Jul 29, 2026Updated last month
- Arduino library for SILICON LABS SI443x☆21Aug 5, 2025Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆76Jun 30, 2026Updated 2 months ago
- ☆12Nov 15, 2020Updated 5 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆26Jul 28, 2024Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆85Apr 6, 2025Updated last year
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 4 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 3 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆44Jul 17, 2025Updated last year
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆16Sep 14, 2018Updated 7 years ago
- A novel approach to the classification of antimicrobial peptides (AMPs) using pre-trained language models to create contextual vectorized…☆18Sep 10, 2024Updated last year
- MolModa provides a secure, accessible environment where users can perform molecular docking entirely in their web browsers.☆21Aug 6, 2026Updated last month