Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization
☆17Apr 20, 2025Updated last year
Alternatives and similar repositories for ADMET-PrInt
Users that are interested in ADMET-PrInt 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 pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Dec 10, 2025Updated 10 months ago
- ☆14Oct 9, 2024Updated 2 years ago
- ☆14May 15, 2024Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆357Feb 22, 2026Updated 8 months ago
- Accurate ADMET Prediction with XGBoost☆43Mar 25, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- MTPNet: Multi-Grained Target Perception for Unified Activity Cliff Prediction☆14May 19, 2025Updated last year
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- Datagrok repository for ADMET property evaluation☆39Sep 8, 2026Updated last month
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- Code and data for a four-day hands-on course bringing data science and AI/ML tools to infectious disease research.☆10Mar 2, 2026Updated 8 months ago
- ☆14Jun 23, 2025Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆27Sep 15, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 6 years ago
- Out-of-the-box automated machine learning for (Q)SAR models, predicting properties from chemical structures.☆47Jul 7, 2026Updated 3 months ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 3 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated 2 years ago
- ☆10Mar 27, 2025Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆14Feb 20, 2023Updated 3 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆17Dec 14, 2023Updated 2 years ago
- Course project for CS410. Drug Molecular Toxicity Prediction with GCN + Cloud ML Infra.☆10Apr 6, 2021Updated 5 years ago
- CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability☆11Jul 14, 2024Updated 2 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- VenomPred 2.0 API☆11Jul 7, 2026Updated 3 months ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 3 years ago
- ☆10Dec 8, 2025Updated 10 months ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆81Jun 20, 2024Updated 2 years ago
- A deep learning system that predicts Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties from molecular stru…☆18Dec 8, 2025Updated 10 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Fork of DiffDock designed for fine tuning.☆13Oct 26, 2025Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆25Aug 17, 2023Updated 3 years ago
- Tutorials and additional documentation for the WESTPA suite☆16Sep 30, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 11 months ago
- Refined and extended version of ChemTS☆125Jul 30, 2026Updated 3 months ago
- ☆27Mar 20, 2026Updated 7 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆37May 4, 2022Updated 4 years ago
- ADMETlab 2 for systematic evaluation of ADMET properties☆10Jul 16, 2025Updated last year
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago