Capstone — Integrated Computational Drug Design Project — Hands-on

Apply the full workflow from this track in a guided capstone that simulates a small discovery project. Starting from a concise target or problem brief, you will curate data, build QSAR models, run focused virtual screening, analyze binding stability and ADMET risks, and deliver a ranked, defendable hit or lead proposal with a project style report.

Capstone — Integrated Computational Drug Design Project

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Session Index

Session 1 — Project Brief, Data & Plan Session 2 — Modeling, Screening & Design Loops Session 3 — Prioritization, Risks & Shortlist Session 4 — Final Report, Slides & Review

Session 1

Fee: Rs 8800

Project Brief, Data & Plan

Reading and clarifying the target or project brief

target biology and indication success criteria and constraints timeline and realistic scope

Data collection, curation and problem framing

public and provided data pulls cleaning, standardization and splits defining tasks and endpoints

Designing the integrated in silico work plan

which QSAR, docking and MD pieces to run ADMET and chemogenomics checks to include simple milestones and deliverables

Session 2

Fee: Rs 11800

Modeling, Screening & Design Loops

Building compact QSAR or property models for the case

baseline models with clean splits simple interpretability and sanity checks using predictions to guide design

Virtual screening and docking for the project brief

choosing structure vs ligand based routes shortlisted libraries or de novo ideas basic consensus and rescore views

Optional MD and free energy checks for key poses

simple stability or interaction metrics identifying fragile vs robust binders notes on resource trade offs

Session 3

Fee: Rs 14800

Prioritization, Risks & Shortlist

Integrating potency, selectivity and ADMET views

multiparameter and rank based views chemogenomics and off target hints simple risk and opportunity tagging

Selecting a defendable hit or lead shortlist

top candidates and back up options chemistry feasibility and library context flagging experimental priorities

Documenting assumptions, limits and uncertainties

clear notes on data quality model and applicability caveats next step suggestions and risks

Session 4

Fee: Rs 18800

Final Report, Slides & Review

Assembling a project style report and appendix

Theory + Practical

Creating a concise slide deck for stakeholders

problem, approach and key results shortlist and rationale risks, next steps and requests

Review feedback and reflection on the workflow

peer or mentor style comments what worked and what to change next time mapping skills to real project roles

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Capstone — Integrated Computational Drug Design Project Training | End to End Discovery Case

Capstone — Integrated Computational Drug Design Project — Hands-on