AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations
☆16Oct 10, 2023Updated 2 years ago
Alternatives and similar repositories for AdaptivePELE
Users that are interested in AdaptivePELE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆12Jul 31, 2020Updated 5 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 10 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆10May 9, 2026Updated last week
- 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 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- A Python package to improve the accessibility and reproducibility of enhanced sampling simulations☆15May 16, 2018Updated 8 years ago
- Scripts to interface TorchANI NNP with NAMD☆32Apr 28, 2026Updated 3 weeks ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 8 months ago
- Scripts and data to run AbDesign as described in Tools for protein science 2021☆14Nov 4, 2020Updated 5 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated last month
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 6 years ago
- A collections of scripts for working molecular dynamics simulations☆47Feb 6, 2026Updated 3 months 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.
- MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction☆21Oct 15, 2024Updated last year
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆24Apr 20, 2020Updated 6 years ago
- ☆15Jun 26, 2018Updated 7 years ago
- A biblioteca ES32Lab tem como objetivo facilitar a vida dos programadores que estejam desenvolvendo programas para projetos que utilizam …☆10May 7, 2026Updated last week
- ☆12Jul 30, 2019Updated 6 years ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- ☆56Dec 15, 2025Updated 5 months ago
- ☆95Feb 14, 2024Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆36Sep 2, 2025Updated 8 months 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.
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 6 months ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Apr 14, 2026Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66May 7, 2026Updated last week
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Updated this week
- cfid: R package for identifying counterfactuals.☆11Dec 11, 2025Updated 5 months ago
- Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in h…☆11Mar 25, 2025Updated last year
- Python package to solve actuarial life-contingent risks☆19Apr 22, 2026Updated 3 weeks ago
- Adaptive sampling algorithms for molecular transitions☆28Apr 10, 2026Updated last month
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- C++ Reflection Utilities☆14Updated this week
- A Cloud Native Buildpack that contributes Apache Tomcat and Process Types for WARs☆19May 12, 2026Updated last week
- Repository for Chemical Perception Sampling Tools☆23Aug 13, 2024Updated last year
- Level 2 Distributed Coherence Cache Framework☆14May 12, 2026Updated last week
- binding free energy estimator 2☆140Updated this week
- A Repo For Storing Information On MacOS' Library Symbols☆18Apr 18, 2026Updated last month
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆23Sep 4, 2023Updated 2 years ago