bio-admet-prediction

name	bio-admet-prediction
description	Predicts ADMET properties using ADMETlab 3.0 API or DeepChem models. Estimates bioavailability, CYP inhibition, hERG liability, and 119 toxicity endpoints with uncertainty quantification. Filters for PAINS and other structural alerts. Use when filtering compounds for drug-likeness or prioritizing leads by predicted safety.
tool_type	python
primary_tool	ADMETlab

Version Compatibility

Reference examples tested with: RDKit 2024.03+, pandas 2.2+

Before using code patterns, verify installed versions match. If versions differ:

• Python: pip show <package> then help(module.function) to check signatures

If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt the example to match the actual API rather than retrying.

ADMET Prediction

"Predict the drug-likeness and toxicity of my compounds" → Estimate ADMET properties (bioavailability, CYP inhibition, hERG liability, toxicity) for candidate molecules using the ADMETlab 3.0 API or RDKit PAINS/structural alert filters, producing a safety/drugability profile for lead prioritization.

• Python: ADMETlab 3.0 REST API via requests, FilterCatalog for PAINS (RDKit)

Predict absorption, distribution, metabolism, excretion, and toxicity properties.

ADMETlab 3.0 API

Goal: Predict ADMET properties for a batch of compounds using a web API.