Binding Affinity Prediction using Deep learning models
☆12Jun 9, 2021Updated 4 years ago
Alternatives and similar repositories for DEELIG
Users that are interested in DEELIG are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10May 17, 2021Updated 5 years ago
- Deep Binding Structure RMSD Prediction☆22Mar 19, 2021Updated 5 years ago
- Reinforcement learning environments for drug discovery☆18Aug 23, 2024Updated last year
- Python interface for the RCSB search API.☆20Mar 20, 2024Updated 2 years ago
- ☆16Aug 14, 2019Updated 6 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.
- ☆13Dec 18, 2019Updated 6 years ago
- STRIDE: Protein secondary structure assignment from atomic coordinates☆15Apr 25, 2022Updated 4 years ago
- explainable-machine-translation-metrics☆12Jul 15, 2022Updated 3 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 2 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- ☆23Aug 25, 2023Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Various Ideas for Protein Masked LM with ESMFold/ESM-2☆15Aug 17, 2023Updated 2 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.
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Mar 24, 2023Updated 3 years ago
- A simple machine learning model for small-molecule target prediction in Python.☆28Jan 22, 2021Updated 5 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 7 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Mar 5, 2026Updated 2 months ago
- xGAP is an efficient, modular, extensible and fault-tolerant pipeline for massively parallelized genomic analysis/variant discovery from …☆11Oct 21, 2020Updated 5 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- ☆12Dec 10, 2020Updated 5 years ago
- ☆12May 16, 2020Updated 6 years ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆18Jun 14, 2024Updated last year
- ☆12Oct 21, 2018Updated 7 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆13Sep 4, 2021Updated 4 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆16Mar 20, 2023Updated 3 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- The OpenMM Cookbook and Tutorials☆57Apr 28, 2026Updated 3 weeks ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year