Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
☆23Feb 2, 2024Updated 2 years ago
Alternatives and similar repositories for MDFit
Users that are interested in MDFit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Aug 29, 2024Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- ☆18Feb 13, 2023Updated 3 years ago
- ☆10Aug 28, 2024Updated 2 years 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.
- ☆14Oct 9, 2024Updated 2 years ago
- Code and demos corresponding to our paper:"Accurate Pocket Identification for Binding-Site-Agnostic Docking", https://arxiv.org/abs/2502.…☆11Apr 24, 2026Updated 6 months ago
- ☆29Jul 28, 2023Updated 3 years ago
- ☆23Dec 11, 2024Updated last year
- App for serotonergic targets☆12Jan 8, 2026Updated 9 months ago
- Protein-peptide docking with ESMFold language model☆16May 30, 2026Updated 5 months ago
- Structure prediction of alternative protein conformations☆86Feb 24, 2025Updated last year
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- ☆11Jan 31, 2026Updated 9 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.
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆71Mar 23, 2026Updated 7 months ago
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 6 months ago
- Collection of shallow wrappers around popular Neural Network potentials for use with the NNPot interface in the GROMACS molecular simulat…☆22May 8, 2026Updated 5 months ago
- Code used in paper for G-loop mining.☆24Feb 23, 2025Updated last year
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆44Oct 9, 2024Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Oct 8, 2026Updated 3 weeks ago
- MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow …☆14Jul 28, 2026Updated 3 months ago
- ☆26Jul 14, 2024Updated 2 years ago
- ☆11May 25, 2026Updated 5 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.
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- A comprehensive resource of binding sites on human surface proteins with binder seeds☆16Feb 26, 2025Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- Identifying amino acids important to AlphaFold!☆11Oct 20, 2026Updated last week
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- ☆10Jul 13, 2026Updated 3 months ago
- ai_in_chemistry_workshop☆81Sep 16, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Enzyme kinetics data extraction pipeline☆18Sep 7, 2026Updated last month
- Reference implementation of the COBDock algorithm.☆10Jul 9, 2024Updated 2 years ago
- A python package to create and analyse knowledge graph based on matched molecular pairs☆11Oct 27, 2020Updated 6 years ago
- A Python tool for creating and downsampling chemical pointclouds.☆14Sep 10, 2026Updated last month
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- Code used to mine surfaces.☆37Feb 23, 2025Updated last year
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆38Oct 1, 2024Updated 2 years ago