ADMET & Toxicity Prediction — Hands-on

Build trustworthy ADMET & toxicity prediction models that accelerate medicinal chemistry while reducing late-stage attrition. This hands-on module covers endpoint design and data curation, classification/regression modeling, panel-based risk scoring, uncertainty estimation, and applicability domain — all delivered as reproducible pipelines suitable for audit and reuse.

ADMET & Toxicity Prediction (In Silico)

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Session Index

Session 1 — Endpoints, Data & Curation Session 2 — ADMET Modeling & Imbalance Session 3 — Toxicity Panels, AD & Uncertainty Session 4 — Mini Capstone: Risk Triage Pipeline

Session 1

Fee: Rs 18800

Endpoints, Data & Curation

ADMET endpoints & study design

absorption/permeability (Caco-2/MDCK) metabolism (CYP inhibition/induction) tox (DILI/hERG/Ames)

Data sources & QC

standardization (tautomers/salts) dedup & aggregations unit/threshold harmonization

Feature spaces

descriptors (0D–3D) fingerprints (ECFP) task-specific features

Session 2

Fee: Rs 21800

ADMET Modeling & Imbalance

Algorithms & calibration

logistic/RF/XGBoost regression for clearance/logS probability calibration

Imbalanced learning & metrics

class weights/SMOTE PR-AUC/ROC-AUC/F1 threshold tuning

Cross-validation & splits

scaffold/time-aware splits nested CV leakage prevention

Session 3

Fee: Rs 24800

Toxicity Panels, Applicability Domain & Uncertainty

Toxicity endpoints & panels

hERG/Ames/SkinSens/DILI multi-task setups consensus/rule filters

Applicability Domain (AD)

distance/leverage (Williams) density/nearest neighbors confidence intervals

Uncertainty & interpretation

bootstrap/ensembles conformal prediction permutation/SHAP

Session 4

Fee: Rs 28800

Mini Capstone: Risk Triage Pipeline

Build: ingest → model → AD/uncertainty → triage

Theory + Practical

Decisioning & reporting

traffic-light panel risk model/AD cards config + seeds + env

Deliverables

ranked compounds w/ risk bands uncertainty & AD summary reproducible notebook/script

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ADMET & Toxicity Prediction (In Silico) | Panel Modeling, AD & Uncertainty-Aware

ADMET & Toxicity Prediction — Hands-on