BSC-CNS-EAPM / AdaptivePELEView external linksLinks
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
Sorting:
- ☆12Jul 31, 2020Updated 5 years ago
- A Python package to improve the accessibility and reproducibility of enhanced sampling simulations☆15May 16, 2018Updated 7 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 7 months ago
- Wrap up Platform to launch all PELE features. [AdaptivePELE, MSM, LigandGrowing, Glide Rescoring]☆10Nov 10, 2022Updated 3 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Dec 29, 2025Updated last month
- 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
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated 11 months ago
- ☆15Jun 26, 2018Updated 7 years ago
- MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction☆21Oct 15, 2024Updated last year
- 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
- Adaptive sampling algorithms for molecular transitions☆25Feb 5, 2026Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆45Feb 6, 2026Updated last week
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Jan 29, 2026Updated 2 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Dec 3, 2025Updated 2 months ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆24Sep 2, 2025Updated 5 months ago
- ☆56Dec 15, 2025Updated 2 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆62Updated this week
- Reinforced dynamics☆52Mar 31, 2025Updated 10 months ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- CapsNet for Protein Post-translational Modification site prediction.☆25Nov 20, 2019Updated 6 years ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Sep 4, 2023Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Scripts to interface TorchANI NNP with NAMD☆32Aug 1, 2023Updated 2 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Dec 27, 2023Updated 2 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆28Dec 1, 2024Updated last year
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆24Mar 26, 2020Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆34Sep 2, 2025Updated 5 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 3 years ago
- ☆69Jul 19, 2023Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- ☆27Oct 30, 2023Updated 2 years ago
- ☆25Jan 16, 2024Updated 2 years ago
- ☆29May 5, 2025Updated 9 months ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago