Graph Neural Networks for Drug Efficacy Prediction
☆12Sep 11, 2022Updated 4 years ago
Alternatives and similar repositories for drugai
Users that are interested in drugai are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecule SMILES generation with GAN and Reinforcement Learning (Training Language GAN from scratch)☆12Sep 12, 2021Updated 5 years ago
- ☆23Aug 28, 2022Updated 4 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- ☆16Aug 17, 2024Updated 2 years ago
- A simple and effective Contrastive Graph-Image Pre-training framework for molecular representation learning (BIB 2023)☆12Sep 6, 2024Updated 2 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 for Paper DeepTarget, especially LSTM autoencoder☆12Nov 6, 2017Updated 9 years ago
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago
- A python package for computer-aid drug design.☆43Nov 21, 2025Updated 11 months ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated last year
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands tha…☆10Dec 23, 2020Updated 5 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 6 years ago
- Large-scale language model used for optimizing molecules☆11Mar 11, 2026Updated 7 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.
- ☆10Jul 28, 2020Updated 6 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆13Oct 13, 2026Updated 3 weeks ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆19May 3, 2021Updated 5 years ago
- ☆18Apr 11, 2023Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆85Mar 24, 2023Updated 3 years ago
- L1000 peak deconvolution based on Bayesian analysis☆29Jul 16, 2026Updated 3 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- CASTER: Predicting Drug Interactions with Chemical Substructure Representation (AAAI 2020)☆26Oct 28, 2020Updated 6 years ago
- A Flow-based Variational Autoencoder for Molecule Generation☆10Feb 21, 2022Updated 4 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 5 years ago
- Some demos using Nvidia RAPIDS for Cheminformatics☆14Aug 17, 2020Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- CAPLA: improved prediction of protein-ligand binding affinity by a deep learning approach based on a cross-attention mechanism☆26Nov 9, 2022Updated 3 years ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆24Jun 17, 2024Updated 2 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆11Jun 27, 2019Updated 7 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆42Nov 10, 2020Updated 5 years ago
- Retrosynthetic prediction with Atom Environments☆37May 30, 2023Updated 3 years ago
- ☆13Jul 13, 2019Updated 7 years ago
- 基于 yolomark的半自动化标注工具☆13May 5, 2019Updated 7 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 years ago
- ☆14Dec 18, 2019Updated 6 years ago