pred-herg 5.0
Unlocking the Full Potential of Predictive Modeling for Precise hERG Activity Predictions
A Comprehensive Guide to Using the Pred-hERG App's Advanced Machine Learning Model for Reliable Results
News
We are excited to introduce Pred-hERG 5.0, an innovative machine learning web application for predicting hERG blockage. This advanced tool offers enhanced accuracy, user-friendliness, and robustness to meet the needs of the global research community. Here are the key highlights of Pred-hERG 5.0:
Advanced Machine Learning
By harnessing the power of cutting-edge machine learning algorithms, we have taken significant strides in improving the accuracy of hERG blockage predictions, empowering researchers to make highly informed decisions with utmost confidence and precision.
Expansion of Database
Our integrated database has expanded significantly, now encompassing comprehensive information on over 14,364 compounds sourced from ChEMBL v30 database, providing an extensive and diverse array of data points for accurate predictions.
Meticulous Data Curation
To ensure the utmost accuracy and reliability, we have implemented a rigorous data curation process including removal of salts, mixtures, inorganic and organometallic compounds, normalization of chemotypes, and elimination of duplicates.
Diverse Prediction Models
Pred-hERG 5.0 introduces a robust framework consisting of three distinct models — classificatory, multi-classificatory, and regression — optimized to accommodate a wide range of prediction tasks.
Improved Prediction Accuracy
Pred-hERG 5.0 sets a new standard in performance, surpassing previous iterations and outshining other available tools with remarkable advancements in prediction accuracy rates.
User-Centric Design
With a commitment to addressing the needs of our user community, we have redesigned the interface for enhanced usability and intuitive navigation, making Pred-hERG accessible to researchers, students, and professionals.
PredHerg Predictor
INSTRUCTIONS
Draw a molecule
Use the molecular editor to draw the chemical structure of the compound you want to evaluate.
Hit the predict button and wait for results
Click 'PREDICT' to submit your molecule. Requests are processed via a fair queue. Please wait and do not close the page while your prediction is being processed.
Review consensus hERG blockage results
After prediction completes, you will see the consensus verdict (Blocker/Non-blocker), potency classification, and a breakdown of all three model predictions with their confidence scores.
Examine per-model breakdown and AD status
Review the individual predictions from the binary, multiclass, and regression models. Each model card shows its applicability domain status and similarity distance for reliability assessment.