QSAR / QSPR Modeling & Validation — Hands-on

Acquire practical skills in designing, building and validating QSAR/QSPR models for potency, ADMET and physicochemical properties. Starting from curated datasets and descriptor matrices, you will explore linear and nonlinear algorithms, internal and external validation strategies, applicability domain assessment and best practices for transparent, reproducible and regulatory-aware QSAR workflows.

QSAR / QSPR Modeling & Validation

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Session Index

Session 1 — QSAR/QSPR Concepts & Data Preparation Session 2 — Model Building: Linear & Nonlinear Methods Session 3 — Validation & Applicability Domain Session 4 — Mini Capstone: End-to-End QSAR/QSPR Model

Session 1

Fee: Rs 8800

QSAR/QSPR Concepts & Data Preparation

Foundations of QSAR/QSPR modeling

endpoint definitions QSAR vs QSPR applicability & limits

Dataset assembly and curation

activity units & scaling structure concordance outliers and noise

Train/validation/test strategy

random vs rational splits time and series aware splits class balance checks

Session 2

Fee: Rs 11800

Model Building: Linear & Nonlinear Methods

Classical QSAR and regression models

MLR / PLS logistic models regularized linear models

Machine learning QSAR/QSPR

Random Forest Gradient Boosting SVM and k-NN

Hyperparameters and feature handling

cross validation grids descriptor selection basics overfitting warning signs

Session 3

Fee: Rs 14800

Validation & Applicability Domain

Internal and external validation metrics

R² / Q² / RMSE ROC-AUC / accuracy Y randomization checks

Applicability domain concepts and methods

leverage and distance plots k-NN based domain descriptor space coverage

Guidelines and reporting expectations

OECD QSAR principles (high level) transparency of models basic uncertainty discussion

Session 4

Fee: Rs 18800

Mini Capstone: End-to-End QSAR/QSPR Model

From curated descriptors to validated model

Theory + Practical

Build, tune and test a QSAR/QSPR model

train/validation/test workflow AD and Y-scrambling checks prediction for new compounds

Deliverables: model file, metrics sheet and short QSAR summary

notebook or script CSV with predictions PDF/HTML model report

PDF

QSAR / QSPR Modeling & Validation Training | Descriptor-Based Models, Validation & Applicability Domain

QSAR / QSPR Modeling & Validation — Hands-on