🧬 Registration Open

One-Month Summer Program on
Computational Drug Discovery, Molecular Docking, MD Simulations & Machine Learning

An intensive 4-week hands-on program covering the complete computational drug discovery pipeline — from target identification and molecular docking to MD simulations, QSAR modelling, and AI-powered drug design.

📅 Dates

01 Jul – 30 Jul 2026

📆 Schedule

7:30 PM – 9:00 PM IST

💻 Format

Online Hands-On

🔨 Tools

25+ Software

Register Now ✉️ Contact Us

🧬 About the Program

Dive deep into the world of computational drug discovery with this immersive one-month summer program. Designed for students, researchers, and faculty who want to master industry-standard workflows, this program takes you from the basics of target identification all the way through molecular docking, machine learning-based QSAR modelling, and molecular dynamics simulations.

👥 Who Should Attend?

Ideal for UG/PG students, PhD scholars, faculty, and researchers in pharmacy, biochemistry, biotechnology, chemistry, and computational biology. Whether you are beginning your journey into computational methods or want to expand your drug discovery toolkit, this program delivers real, publishable-quality skills. Level: Intermediate to Advanced.

📅 Program Overview

Week 1 (01–07 Jul): Drug Discovery & Docking Foundations Week 2 (08–14 Jul): Advanced Docking, Screening & Analysis Week 3 (15–21 Jul): BioPython, ML, QSAR & AI Week 4 (22–30 Jul): MD Simulations & Capstone Project
Week 1 • 01 Jul – 07 Jul 2026

🔬 Foundations of Drug Discovery, Docking & Virtual Screening

📅 Wed, 01 Jul 2026

📖 Theory Topics

  • Introduction to modern drug discovery
  • Stages of drug discovery & development
  • Target identification & validation
  • Drug repurposing approaches
  • Structure-based vs ligand-based drug design
  • Protein databases & structural resources

🔬 Practical Session

  • Retrieval of disease-associated proteins
  • Target selection based on literature evidence
  • Protein structure retrieval from PDB & AlphaFold
  • Analysis of target suitability

🔨 Software & Databases

  • RCSB PDB • AlphaFold Database • PubMed • UniProt
✓ Understand the complete drug discovery pipeline
❓ Doubt Session Included
📅 Thu, 02 Jul 2026

📖 Theory Topics

  • Protein structure fundamentals
  • Chains, residues, ligands, cofactors & waters
  • Structure quality assessment
  • Active site identification

🔬 Practical Session

  • Protein cleaning
  • Removal of water molecules & heteroatoms
  • Chain selection & addition of hydrogens
  • Active site visualization

🔨 Software

  • ChimeraX • PyMOL • Discovery Studio Visualizer
✓ Prepare proteins for molecular docking
❓ Doubt Session Included
📅 Fri, 03 Jul 2026

📖 Theory Topics

  • Small molecule databases
  • Drug-like compounds
  • ADMET fundamentals
  • Molecular descriptors

🔬 Practical Session

  • Ligand retrieval & SMILES generation
  • Structure conversion
  • Drug-likeness evaluation
  • Geometry optimization

🔨 Software

  • PubChem • ChEMBL • DrugBank • OpenBabel • SwissADME
✓ Prepare ligands suitable for docking
❓ Doubt Session Included
📅 Mon, 06 Jul 2026

📖 Theory Topics

  • Molecular recognition principles
  • Docking algorithms
  • Search spaces & grid boxes
  • Binding affinity & scoring functions
  • Limitations of docking

🔬 Practical Session

  • Protein & ligand preparation
  • PDBQT generation
  • Docking parameter setup

🔨 Software

  • AutoDock Tools • MGL Tools
✓ Understand the theoretical basis of docking
❓ Doubt Session Included
📅 Tue, 07 Jul 2026

📖 Theory Topics

  • AutoDock Vina workflow
  • Grid generation & docking parameters
  • Interpreting docking results

🔬 Practical Session

  • Grid box generation
  • Docking execution
  • Pose analysis & ranking docked compounds

🔨 Software

  • AutoDock Vina • PyRx
✓ Perform complete docking workflows independently
❓ Doubt Session Included
Week 2 • 08 Jul – 14 Jul 2026

⚗️ Advanced Docking, Virtual Screening & Visualization

📅 Wed, 08 Jul 2026

📖 Theory Topics

  • Blind docking principles
  • Binding pocket prediction
  • High-throughput virtual screening
  • Lead prioritization

🔬 Practical Session

  • Blind docking workflow
  • Batch docking
  • Virtual screening pipeline
  • Identification of top candidates

🔨 Software

  • CB-Dock2 • SwissDock • PyRx
✓ Screen large compound libraries efficiently
❓ Doubt Session Included
📅 Thu, 09 Jul 2026

📖 Theory Topics

  • Hydrogen bonding
  • Hydrophobic interactions
  • Salt bridges
  • Pi-pi and pi-cation interactions
  • Lead optimization concepts

🔬 Practical Session

  • Interaction mapping
  • Binding pose comparison
  • Selection of lead compounds

🔨 Software

  • Discovery Studio Visualizer • LigPlot+ • PyMOL
✓ Interpret protein-ligand interactions & identify leads
❓ Doubt Session Included
📅 Fri, 10 Jul 2026

📖 Theory Topics

  • Introduction to molecular docking (advanced)
  • SBDD concepts
  • AutoDock principles

🔬 Practical Session

  • Protein preparation (hands-on)
  • Ligand preparation (hands-on)

🔨 Software

  • AutoDock Tools • MGL Tools
✓ Prepare structures for advanced docking
❓ Doubt Session Included
📅 Mon, 13 Jul 2026

📖 Topics

  • Workflow recap
  • AutoDock Tools interface
  • Grid box configuration

🔬 Practical Session

  • Running AutoDock
  • Primary result interpretation

🔨 Software

  • AutoDock • AutoDock Tools
✓ Perform docking independently
❓ Doubt Session Included
📅 Tue, 14 Jul 2026

📖 Topics

  • Discovery Studio interface
  • Interaction analysis (H-bonds, hydrophobic, π–π)
  • Comparative docking & lead selection

🔬 Practical Session

  • Reporting & figure generation
  • Publication-quality docking analysis

🔨 Software

  • Discovery Studio Visualizer • LigPlot+
✓ Publication-quality docking analysis
❓ Doubt Session Included
Week 3 • 15 Jul – 21 Jul 2026

🤖 BioPython, Machine Learning, QSAR & AI for Drug Discovery

📅 Wed, 15 Jul 2026

📖 Theory Topics

  • Python basics for bioinformatics
  • BioPython architecture
  • Sequence handling & automation

🔬 Practical Session

  • Reading FASTA files
  • Sequence retrieval using Entrez
  • Sequence manipulation
  • Basic automation scripts

🔨 Software & Modules

  • Python • Jupyter Notebook • BioPython
  • SeqIO • Entrez • Seq
✓ Automate common bioinformatics tasks
❓ Doubt Session Included
📅 Thu, 16 Jul 2026

📖 Theory Topics

  • Structural bioinformatics using Python
  • Protein structure parsing
  • Automated workflows

🔬 Practical Session

  • PDB parsing & chain extraction
  • Sequence alignment
  • Automated protein analysis pipelines

🔨 Modules

  • BioPython • Python
  • Bio.PDB • AlignIO • Pairwise2
✓ Develop automated structural biology workflows
❓ Doubt Session Included
📅 Fri, 17 Jul 2026

📖 Theory Topics

  • AI vs Machine Learning
  • Supervised & unsupervised learning
  • Classification & regression
  • Drug discovery applications of ML

🔬 Practical Session

  • Dataset exploration & data cleaning
  • Model training workflow

🔨 Libraries

  • Python • Google Colab • Jupyter Notebook
  • Pandas • NumPy • Matplotlib • Scikit-Learn
✓ Understand ML workflows used in drug discovery
❓ Doubt Session Included
📅 Mon, 20 Jul 2026

📖 Theory Topics

  • Molecular descriptors
  • Chemical fingerprints
  • Feature engineering
  • Dataset preparation

🔬 Practical Session

  • Descriptor generation
  • Fingerprint calculation
  • Data preprocessing

🔨 Software

  • RDKit • Python
✓ Generate ML-ready chemical datasets
❓ Doubt Session Included
📅 Tue, 21 Jul 2026

📖 Theory Topics

  • QSAR principles
  • Feature selection
  • Model evaluation metrics
  • Cross-validation

🔬 Practical Session

  • Random Forest models
  • Support Vector Machines
  • Model validation & performance comparison

🔨 Software

  • Python • RDKit • Scikit-Learn
✓ Build predictive QSAR models
❓ Doubt Session Included
Week 4 • 22 Jul – 30 Jul 2026

⚡ Molecular Dynamics Simulations, Analysis & Capstone Project

📅 Wed, 22 Jul 2026

📖 Theory Topics

  • AI-driven drug discovery
  • Activity prediction
  • Virtual screening using ML
  • Predictive modeling

🔬 Practical Session

  • Building prediction pipelines
  • Hyperparameter optimization
  • Model evaluation

🔨 Software

  • Python • Scikit-Learn • Google Colab
✓ Apply AI to accelerate drug discovery
❓ Doubt Session Included
📅 Thu, 23 Jul 2026

📖 Theory Topics

  • Molecular Dynamics fundamentals
  • Force fields
  • Solvation & periodic boundary conditions
  • System preparation

🔬 Practical Session

  • Topology generation
  • Solvation & ion addition
  • MD system setup

🔨 Software

  • GROMACS • CHARMM-GUI
✓ Prepare protein-ligand systems for MD
❓ Doubt Session Included
📅 Fri, 24 Jul 2026

📖 Theory Topics

  • Energy minimization
  • NVT equilibration
  • NPT equilibration
  • Production runs

🔬 Practical Session

  • Running complete MD simulations
  • Monitoring simulation stability
  • Trajectory generation

🔨 Software

  • GROMACS
✓ Execute MD simulations independently
❓ Doubt Session Included
📅 Mon, 27 Jul 2026

📖 Theory Topics

  • RMSD • RMSF • Radius of Gyration
  • SASA • Hydrogen Bonds
  • Binding Free Energy

🔬 Practical Session

  • Trajectory analysis
  • Stability assessment
  • MM-PBSA calculations

🔨 Software

  • GROMACS • gmx_MMPBSA • Grace • VMD
✓ Evaluate complex stability & binding energetics
❓ Doubt Session Included
📅 Tue, 28 Jul 2026

📖 Theory Topics

  • Complete computational drug discovery workflow
  • Scientific reporting & publication preparation
  • Result interpretation

🔬 Final Deliverables

  • Docking Results & MD Simulation Results
  • ML Prediction Report
  • Publication-Style Research Report
  • Final Presentation

🔨 Software

  • PyMOL • Discovery Studio • GROMACS • Python • MS Word
🏁 End-to-end drug discovery project
❓ Doubt Session Included
📅 Thu, 30 Jul 2026

📖 Session Covers

  • Open Q&A on all 4 weeks
  • Concept clarification
  • Software troubleshooting
  • Career guidance discussion
❓ Special Doubt Clearing Day

Program Registration Fee

Choose your category — all seats include recordings, study materials, certificate & software support

⭐ Most Popular

UG / PG Student

1999INR
🧬 Register Now

PhD Scholar / Researcher

2499INR
🧬 Register Now

Faculty Member

2999INR
🧬 Register Now
💼 Industry

Industry Professional

3499 INR
🧬 Register Now
🌎 International

International Student

50USD
🧬 Register Now
💡 All registrations include: Live Q&A • On-demand recordings • Certificate of completion • Software installation support ✉️ Have Questions? Contact Us

📥 Study Materials & Resources

All program resources will be made available to registered participants. Download links will be activated after registration.

📦

Program Study Materials

Slides, scripts & datasets

🔒 Coming Soon
📄

Pre-Program Requirements

Software setup & prerequisites

🔒 Coming Soon
📋

Day-Wise Handout

Daily reference guide

🔒 Coming Soon

💡 Registered participants will receive all materials directly via email before the program begins.

🔨️ Software & Tools Covered (25+)

Installation guidance for all required software will be shared with participants before the program begins.

🧬 PyMOL
💻 ChimeraX
⚛️ AutoDock Tools
⚛️ AutoDock Vina
🔬 PyRx
🔍 Discovery Studio
📊 LigPlot+
🔄 OpenBabel
💊 SwissADME
📈 CB-Dock2
🌐 SwissDock
📅 PubChem
💊 DrugBank
📈 ChEMBL
🐍 BioPython
🐍 Python
📓 Jupyter Notebook
☁️ Google Colab
🧪 RDKit
🤖 Scikit-Learn
📊 Pandas / NumPy
📈 Matplotlib
⚡ GROMACS
🔧 CHARMM-GUI
🎥 VMD
📉 gmx_MMPBSA

👥 Who Should Attend

✓ UG/PG students in pharmacy, biochemistry or chemistry
✓ PhD scholars in computational or structural biology
✓ Faculty in medicinal or computational chemistry
✓ Researchers new to drug discovery workflows
✓ Professionals in pharma/biotech R&D

🎯 Learning Outcomes

✓ Master the complete computational drug discovery pipeline
✓ Perform professional-grade molecular docking
✓ Build ML & QSAR models using RDKit & Scikit-Learn
✓ Run and analyze MD simulations in GROMACS
✓ Integrate docking, MD & ML into a unified project
✓ Prepare publication-ready reports & presentations

✨ What's Included

🎥 Recorded Sessions
📦 Study Material ZIP — Slides, scripts & datasets
🔨️ Software Setup Support — Pre-program help
🏅 Certificate of Completion — Official certificate
🧬 Real Molecular Datasets — Hands-on with authentic data
👨‍🏫 Expert Instructor Support — Live Q&A every session