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☆13Aug 17, 2020Updated 5 years ago
- Automatic CHARMM-GUI browser interaction with Python☆18Mar 20, 2023Updated 3 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 4 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Apr 3, 2026Updated 2 weeks ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 7 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆60Mar 30, 2026Updated 2 weeks ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆45Mar 12, 2026Updated last month
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 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
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated last month
- Code from the paper "You need 27 tickets to guarantee a win on the UK National Lottery"☆16Nov 20, 2023Updated 2 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
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Mar 19, 2025Updated last year
- ☆66Feb 16, 2021Updated 5 years ago
- The OpenMM Cookbook and Tutorials☆56Feb 11, 2026Updated 2 months ago
- ☆14Jul 16, 2020Updated 5 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- 3D ligand-based pharmacophore modeling☆53Updated this week
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated this week
- Interface for AutoDock, molecule parameterization☆352Mar 31, 2026Updated 2 weeks 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 snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆154Mar 31, 2026Updated 2 weeks ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).☆19Mar 31, 2021Updated 5 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆82Apr 6, 2025Updated last year
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Sep 16, 2025Updated 7 months ago
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆131Mar 16, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A novel approach to the classification of antimicrobial peptides (AMPs) using pre-trained language models to create contextual vectorized…☆17Sep 10, 2024Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆75Mar 30, 2026Updated 2 weeks ago
- Code for paper 'Accelerating Antimicrobial Peptide Discovery with Latent Sequence-Structure Model'☆13Mar 21, 2024Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Mar 2, 2026Updated last month
- active learning for accelerated high-throughput virtual screening☆203Jun 15, 2024Updated last year
- 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…☆24Jul 28, 2024Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆35Jun 18, 2025Updated 10 months ago