Capstone End-to-End Cheminformatics Project — Hands-on

Bring together the ideas from the cheminformatics, ADMET and safety modules into one integrated project. You will scope a realistic case, organise a curated dataset, apply QSAR and virtual screening concepts at a high level, summarise ADMET and safety flags, and produce a concise, traceable project pack suitable for internal review and learning. No synthesis, purchasing or regulatory advice is covered.

Capstone End-to-End Cheminformatics Project

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Session Index

Session 1 — Project Scoping & Dataset Assembly Session 2 — Descriptors, QSAR Ideas & Screening Flow Session 3 — ADMET Flags, MPO Style Views & Safety Notes Session 4 — Capstone Packaging, Review & Reflection

Session 1

Fee: Rs 8800

Project Scoping & Dataset Assembly

Selecting a realistic cheminformatics case theme

simple discovery or safety context clear question and scope statement boundary of what will be done in silico

Assembling and curating a starting dataset (conceptual)

structures and key properties table basic standardisation and QC ideas metadata and simple lineage notes

Planning the overall project flow and milestones

from data curation to summary pack inputs, intermediate outputs and checks responsible and transparent analysis plan

Session 2

Fee: Rs 11800

Descriptors, QSAR Ideas & Screening Flow

Descriptor and feature choices at a high level

simple 0D–2D descriptor concepts property and fingerprint style views feature awareness and limitations

QSAR and model use at concept level (non advisory)

training, evaluation and simple checks applicability and uncertainty notions responsible communication of outputs

High level virtual screening and prioritisation flow

sequence of filters and ranking ideas hit lists and shortlists (conceptual) no procurement or synthesis decisions

Session 3

Fee: Rs 14800

ADMET Flags, MPO Style Views & Safety Notes

Summarising ADME related properties and flags responsibly

exposure relevant properties overview simple flag and traffic light views clear caveats on in silico outputs

MPO style multi property summaries (idea level only)

balanced profile tables and grids comparison of series or subsets non prescriptive design language

Safety oriented narrative notes (educational, non regulatory)

describing patterns and concerns highlighting gaps for expert review avoiding legal or regulatory advice

Session 4

Fee: Rs 18800

Capstone Packaging, Review & Reflection

Assembling the end to end project pack

Theory + Practical

Creating figures, tables and short report for internal use

data curation and QC summary QSAR and screening overview plots ADMET and safety flag tables

Deliverables & reflection on good practices and limits

curated dataset and project notebook PDF/HTML summary report written reflection on scope and ethics

PDF

Capstone End-to-End Cheminformatics Project Training | Integrated QSAR, ADMET & Safety Analytics

Capstone End-to-End Cheminformatics Project — Hands-on