MBP: Multi-task Bioassay Pre-training for Protein-Ligand Binding Affinity Prediction
☆21Oct 15, 2024Updated last year
Alternatives and similar repositories for MBP
Users that are interested in MBP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A novel graph neural network strategy with the Vina distance optimization terms to predict protein-ligand binding affinity☆32May 16, 2024Updated 2 years ago
- ☆11Jul 15, 2021Updated 4 years ago
- ☆21May 28, 2025Updated last year
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆15Jun 9, 2024Updated 2 years ago
- ☆22Oct 11, 2021Updated 4 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- CAPLA: improved prediction of protein-ligand binding affinity by a deep learning approach based on a cross-attention mechanism☆25Nov 9, 2022Updated 3 years ago
- Automatic CHARMM-GUI browser interaction with Python☆19Mar 20, 2023Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- ☆25Mar 15, 2024Updated 2 years ago
- ☆12May 12, 2025Updated last year
- Python package for protein sequence-based bidirectional recurrent neural network. Generalizable to a variety of protein bioinformatic app…☆21May 7, 2026Updated last month
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆25Apr 20, 2020Updated 6 years ago
- ☆79Apr 7, 2026Updated 2 months ago
- Adaptive landscape flattening scripts for MSLD☆18Mar 10, 2026Updated 3 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆10Jan 10, 2025Updated last year
- A Python package to improve the accessibility and reproducibility of enhanced sampling simulations☆15May 16, 2018Updated 8 years ago
- ☆12May 16, 2020Updated 6 years ago
- ☆10Aug 20, 2023Updated 2 years ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆41Mar 16, 2024Updated 2 years ago
- TaskNya是一个通用的任务监控与通知工具，适用于通用任务的监控和通知。☆12May 12, 2026Updated last month
- AdaptivePELE is a Python package aimed at enhancing the sampling of molecular simulations☆16Oct 10, 2023Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Oct 11, 2025Updated 8 months ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 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.
- ☆21Mar 27, 2021Updated 5 years ago
- A repository for tutorials and FAQ's about LigParGen☆25Aug 12, 2018Updated 7 years ago
- ☆22Dec 20, 2024Updated last year
- ☆12Feb 28, 2024Updated 2 years ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Apr 21, 2025Updated last year
- Multi-Teacher Distillation for Protein embedding☆12May 31, 2024Updated 2 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆33Jun 9, 2026Updated last week
- Code for paper 'Accelerating Antimicrobial Peptide Discovery with Latent Sequence-Structure Model'☆13Mar 21, 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.
- EDBench: Large-Scale Electron Density Data for Molecular Modeling (NeurIPS 2025)☆22May 12, 2026Updated last month
- ☆11Feb 15, 2022Updated 4 years ago
- The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain bar…☆15May 21, 2025Updated last year
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 4 months ago
- The standalone version / cli-tool of SPOT-Contact-Single available for public use for research purposes.☆16Feb 1, 2024Updated 2 years ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 4 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆57Dec 27, 2023Updated 2 years ago