LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
☆13Dec 17, 2022Updated 3 years ago
Alternatives and similar repositories for LAST
Users that are interested in LAST are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆18Aug 5, 2023Updated 3 years ago
- ☆16Apr 10, 2019Updated 7 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- NMR Chemical Shifts from Molecular Dynamics Simulation☆15Sep 17, 2021Updated 4 years ago
- ☆10Apr 24, 2024Updated 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.
- No description yet.☆17Aug 8, 2024Updated 2 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- ☆13Feb 20, 2024Updated 2 years ago
- ☆14May 15, 2024Updated 2 years ago
- Official code base for "General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design"☆15Jul 18, 2025Updated last year
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆17Jan 16, 2026Updated 7 months ago
- Energy minimization post-processing used in PoseBusters☆14Apr 4, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- Convert coarse-grained protein structure to all-atom model☆62Jun 7, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A collections of scripts for working molecular dynamics simulations☆47Jun 1, 2026Updated 2 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated last month
- ☆13May 24, 2026Updated 3 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆64Mar 3, 2026Updated 5 months ago
- ☆35Nov 22, 2023Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆29Oct 16, 2023Updated 2 years ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- PepFun 2.0: improved protocols for the analysis of natural and modified peptides☆30Jul 7, 2023Updated 3 years ago
- ☆19Dec 14, 2025Updated 8 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 2 months ago
- ☆91Jul 19, 2023Updated 3 years ago
- ☆65Dec 10, 2025Updated 8 months ago
- Quantum Chemistry Laboratory package☆20Jun 22, 2022Updated 4 years ago
- ☆76Jul 13, 2025Updated last year
- aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample…☆23Jul 13, 2026Updated last month
- The code for NeurIPS 2023 paper DSR☆14Oct 8, 2023Updated 2 years ago
- The Expanded Package for IET Solvation☆14Feb 6, 2025Updated last year
- ☆63Sep 18, 2025Updated 11 months 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.
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- ☆37Oct 14, 2024Updated last year
- An AnnData-based framework for integrated proteomics analysis☆29Aug 11, 2026Updated 2 weeks ago
- ☆11Oct 28, 2022Updated 3 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆10Mar 22, 2024Updated 2 years ago
- ☆11Sep 2, 2024Updated last year