Binding Affinity Prediction using Deep learning models
☆12Jun 9, 2021Updated 5 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
- A novel method that quantitatively evaluates the impact of PLM in PLI predictions.☆12Sep 14, 2023Updated 2 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- Python interface for the RCSB search API.☆20Mar 20, 2024Updated 2 years ago
- ☆16Aug 14, 2019Updated 7 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆14Dec 18, 2019Updated 6 years ago
- STRIDE: Protein secondary structure assignment from atomic coordinates☆16Apr 25, 2022Updated 4 years ago
- explainable-machine-translation-metrics☆12Jul 15, 2022Updated 4 years ago
- ☆29Mar 16, 2023Updated 3 years 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
- ☆11Apr 22, 2024Updated 2 years ago
- A simple machine learning model for small-molecule target prediction in Python.☆28Jan 22, 2021Updated 5 years ago
- Various Ideas for Protein Masked LM with ESMFold/ESM-2☆15Aug 17, 2023Updated 2 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- ☆23Aug 25, 2023Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Updated this week
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆49Mar 24, 2023Updated 3 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated 2 years ago
- ☆12May 16, 2020Updated 6 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Contrastive learning and pre-trained encoder (CLAPE) for protein-small molecules binding (SMB) sites prediction☆19Aug 22, 2024Updated last year
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 11 years ago
- ☆12Dec 10, 2020Updated 5 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.☆19Jun 26, 2026Updated last month
- ☆13Oct 21, 2018Updated 7 years ago
- ☆12Jul 3, 2021Updated 5 years ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆19Jul 29, 2026Updated 2 weeks ago
- ☆14Sep 4, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- 手写了卷积神经网络内核，来处理图上的节点分类与链路预测任务，在三个数据集cora,citeseer,ppi上进行试验，并分析了自环、层数、DropEdge、PairNorm、激活函数等因素对模型的分类和预测性能的影响。☆15May 10, 2023Updated 3 years ago
- ☆14Jul 5, 2022Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- A bash script for an automated Rosetta Abinitio folding simulation on an HPC☆11Aug 29, 2020Updated 5 years ago
- Deep transformer for predicting interchain residue-residue distances of protein complexes☆14Mar 19, 2024Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 6 years ago