DivyaKarade / Deep-learning-classification-based-model-for-screening-compounds-with-hERG-inhibitory-activityView on GitHub
Developing a Deep learning classification-based model for screening pharmaceutical compounds with hERG inhibitory activity (cardiotoxicity) and using the model to screen CAS antiviral database to identify compounds with cardiotoxicity potential. The data is derived from "Drug Discovery Hackathon 2020: PS ID: DDT2-13" (https://innovateindia.mygo…
☆15Oct 2, 2024Updated 2 years ago
Alternatives and similar repositories for Deep-learning-classification-based-model-for-screening-compounds-with-hERG-inhibitory-activity
Users that are interested in Deep-learning-classification-based-model-for-screening-compounds-with-hERG-inhibitory-activity are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- Consensus pharmacophore for Drug Design☆12Aug 22, 2025Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆18Nov 20, 2025Updated 11 months ago
- Automatically exported from code.google.com/p/pyplif☆10Nov 23, 2018Updated 7 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 6 years ago
- Code and documentation for QSAR modeling and virtual screening of small molecule TMPRSS2 inhibitors☆10Sep 16, 2020Updated 6 years ago
- CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability☆11Jul 14, 2024Updated 2 years ago
- Predict binding affinity of ligand-protein complexes using Graph Neural Networks. The model is implemented using PyTorch Geometric and ba…☆11Nov 26, 2022Updated 3 years ago
- ☆15Mar 4, 2019Updated 7 years ago
- Tutorial using PLANTS (Protein-Ligand ANTSystem)☆16Jul 27, 2024Updated 2 years ago
- WPF UserControl realize virtualization ListView element supported changing, sorting and filtering☆13Nov 2, 2018Updated 8 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 3 years ago
- Drug Target Interaction Prediction Using Protein Binding Sites And Drug Fragments☆12Aug 11, 2025Updated last year
- 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.
- ☆14Jun 23, 2025Updated last year
- Protocols for running MD simulations in Gromacs☆11Jun 18, 2024Updated 2 years ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- Benchmarking Cofolding Methods for Molecular Glue Ternary Structure Prediction☆17Oct 29, 2025Updated last year
- A flexible stock analysis skill for personal investors. Optimized for AI Agent integration☆25Updated this week
- CAPSIF2 and PiCAP☆16May 29, 2026Updated 5 months ago
- ☆14Mar 28, 2025Updated last year
- Code and data to support the results from the CASCADE manuscript☆13Nov 14, 2025Updated 11 months ago
- Ligand-based Virtual Screening using Deep Learning☆16Mar 25, 2025Updated last year
- 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.
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28May 16, 2021Updated 5 years ago
- MDMS: Molecular Dynamics Made Simple; Python program facilitating performing Molecular Dynamics simulations of proteins☆27Oct 29, 2019Updated 7 years ago
- ☆17Jul 5, 2021Updated 5 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated 2 years ago
- ☆23Oct 26, 2026Updated 2 weeks ago
- GlyContact: a Python package for retrieving, processing, and analyzing 3D glycan structures.☆15Updated this week
- UniCure: A Foundation Model for Predicting Personalized Cancer Therapy Response☆24Oct 29, 2026Updated last week
- Implementation for Phenotype prediction from single-cell RNA-seq data using attention-based neural networks (Bioinformatics 2024).☆13Jul 15, 2024Updated 2 years ago
- List of papers on protein binding site prediction☆11Aug 11, 2023Updated 3 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Speed virtual screening by 50X☆99Mar 24, 2023Updated 3 years ago
- ☆19Sep 24, 2026Updated last month
- ☆20Oct 26, 2024Updated 2 years ago
- Implementation of the Kdeep Paper☆22Feb 18, 2021Updated 5 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆17Jun 19, 2021Updated 5 years ago
- ☆68Jul 28, 2020Updated 6 years ago
- https://grasp.ufv.br/☆17Jul 6, 2023Updated 3 years ago
Are these results useful?