Computational Toxicology & Safety Profiling — Hands-on

Gain practical experience in computational toxicology and safety profiling for discovery and development. You will work with structural alerts, tox endpoints, simple in silico models and liability panels to identify high-risk chemotypes, summarize safety profiles and support risk-aware decision making for medicinal and development teams.

Computational Toxicology & Safety Profiling

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Session Index

Session 1 — Tox Endpoints & Safety Concepts Session 2 — In Silico Tox Models & Descriptors Session 3 — Structural Alerts, Read-Across & Panels Session 4 — Mini Capstone: Safety Profiling Dossier

Session 1

Fee: Rs 8800

Tox Endpoints & Safety Concepts

Foundations of toxicity and safety assessment

acute vs chronic endpoints organ level tox dose, exposure and risk

Key in vivo and in vitro tox endpoints (overview)

mutagenicity and genotoxicity cardiotoxicity and hERG focus hepatotoxicity and DILI concepts

Role of computational tox in workflows

early risk flagging supporting assay design communication with safety teams

Session 2

Fee: Rs 11800

In Silico Tox Models & Descriptors

Descriptors and features for tox modeling

structural fragments and fingerprints physicochemical descriptors alert like fragments

High-level view of tox QSAR and classification models

binary tox vs non tox models probabilistic outputs applicability domain thinking

Running and interpreting simple tox predictions

batch predictions and panels score thresholds and flags linking to chemical series

Session 3

Fee: Rs 14800

Structural Alerts, Read-Across & Panels

Structural alerts and toxophore patterns

reactive functional groups genotoxic motifs (high level) basic PAINS style thinking

Read-across concepts for tox interpretation

analogue based reasoning similarity and chemotype context supporting weight-of-evidence

Building computational tox and safety panels

combining alerts and model scores traffic light style outputs series ranking and triage

Session 4

Fee: Rs 18800

Mini Capstone: Safety Profiling Dossier

Construct a computational tox panel for a small series

Theory + Practical

Integrate model scores, alerts and basic ADMET context

compound level risk flags series comparisons prioritization suggestions

Deliverables: tox panel table and short safety narrative

spreadsheet with alerts and scores traffic light overview PDF/HTML safety summary

PDF

Computational Toxicology & Safety Profiling Training | In Silico Tox, Alerts & Risk Panels

Computational Toxicology & Safety Profiling — Hands-on