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:
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆15Updated this week
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Unlocking Generative Diversity in Co-Folding Models via Training-Free Conditioning Perturbation☆11Oct 14, 2026Updated 3 weeks ago
- A library to align rigid molecules and clusters☆13Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Sharable sticky notes for chrome☆21Jun 3, 2024Updated 2 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
- 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
- Automatic CHARMM-GUI browser interaction with Python☆21Mar 20, 2023Updated 3 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 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
- 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.
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- Jupyter Notebook showing how to plot FES, histograms and time-series data using Matplotlib.☆13Dec 21, 2020Updated 5 years ago
- Accurate Machine Learning Based Germination Detection, Prediction and Quality Assessment of Different Seed Cultivars☆18Jul 24, 2023Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆15Jun 23, 2020Updated 6 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆17Apr 3, 2026Updated 7 months ago
- A CDK-based library for generating Scaffold Trees and Scaffold Networks☆13Oct 26, 2023Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- ☆13Nov 15, 2020Updated 5 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
- Arduino library for SILICON LABS SI443x☆21Aug 5, 2025Updated last year
- Some demos using Nvidia RAPIDS for Cheminformatics☆14Aug 17, 2020Updated 6 years ago
- ☆65Feb 16, 2021Updated 5 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Aug 12, 2021Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆40Oct 22, 2026Updated 2 weeks ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆20Oct 29, 2026Updated last week
- Code for paper 'Accelerating Antimicrobial Peptide Discovery with Latent Sequence-Structure Model'☆12Mar 21, 2024Updated 2 years ago
- 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.
- Generate UniProt-based AlphaFold3 JSON including all annotated post-translational modifications☆14Sep 16, 2024Updated 2 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
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆20Oct 28, 2026Updated last week
- ☆10Sep 13, 2026Updated last month
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆45Jul 17, 2025Updated last year
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆19Mar 31, 2021Updated 5 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 6 months ago