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Drug Discovery Masterclass: Molecular Docking from Scratch- recorded courses

Master computer-aided drug design (CADD) pipelines to simulate and analyze complex ligand-protein interactions. Deploy computational modeling workflows from the ground up to identify high-affinity therapeutic compounds.

  • 5.0/5
  • English
  • Updated Oct 2026
INR

₹2999

₹5000 40% off
USD

$35

$50 30% off

Indian learners pay in INR; international learners are billed in USD.

Enroll for International Students

Paying from outside India? Use this link to complete your payment.

Make an Enquiry
Drug Discovery Masterclass: Molecular Docking from Scratch- recorded courses

About this course

The Drug Discovery Masterclass: Molecular Docking from Scratch (Recorded Course) at Dr. Omics Edu is a self-paced, recorded online course in computer-aided drug design (CADD). Two modules build molecular docking from scratch, so no earlier CADD experience is needed. The lessons are already filmed, so you start the day you enrol, with no cohort, timetable or session to miss, and you finish with a drug design analysis on a real target that you can show to an employer, a guide or an admissions panel.
In this course you move through drug discovery pipeline overview, protein and ligand data resources and target and ligand preparation, then apply them in a hands-on project. The recorded lessons are organised in 2 modules, so you can pause, replay and move at whatever speed suits you. It is open to learners at every level.

What you will learn

Drug discovery pipeline overview
Protein and ligand data resources
Target and ligand preparation
Running molecular docking
Analysing binding interactions
Interpreting and presenting docking results
For careers: CADD scientist, computational chemist, drug discovery research associate, and a strong profile for pharma R&D or higher studies.

Skills you will gain

PDB PubChem AutoDock Vina PyMOL Discovery Studio Visualizer
Certification

Available

Issued by Dr. Omics Edu

Course curriculum

2 modules

  • Module 1: Principles of Structural Biology, Protein Data Bank (PDB) Curation, and Target Preparation.
  • Module 2: Small-Molecule Chemistry, 3D Geometry Optimization, and Ligand Library Formatting.
  • Module 3: Active Site Identification, Grid Box Configuration, and Molecular Docking Execution.
  • Module 4: Evaluating Thermodynamic Scoring Functions, Binding Energies, and 2D/3D Interaction Visualizations.
  • Module 5: Virtual Screening Implementations and ADMET Profiling Foundations for AI-Driven Lead Prioritization.

  • 1: Intro to Computer-Aided Drug Discovery (CADD) and the 2026 AI shift.
  • 2: Receptor Preparation: Cleaning and optimizing structures from the PDB.
  • 3: Ligand Engineering: 2D-to-3D conversion and geometry optimization.
  • 4: Defining the Search Space: Grid box generation and active site prediction.
  • 5: Running the Docking Simulation: Hands-on with AutoDock Vina.
  • 6: Post-Docking Analysis: Pose clustering, visualization, and interaction profiling.
  • 7: Integrating Machine Learning: Using AI to refine scoring and filter ADMET properties.

What you need to start

  • A foundational understanding of general biochemistry concepts (including protein structures, amino acids, and chemical bonds).
  • General familiarity with basic operating system mechanics; no prior advanced programming or coding background is mandatory.
  • A standard computer capable of running molecular visualization and structural docking packages.

Who this course is for

  • B.Pharm, M.Pharm, B.Sc, M.Sc, B.Tech, M.Tech and PhD students in pharmacy, chemistry, biotechnology or life sciences.
INR

₹2999

₹5000 40% off
USD

$35

$50 30% off

Indian learners pay in INR; international learners are billed in USD.

Enroll for International Students

Paying from outside India? Use this link to complete your payment.

Make an Enquiry
This course includes
  • Format Self Paced
  • Level All Levels
  • Language English
  • Modules 2
  • Access 3 months
  • Certificate Yes
  • Provider Dr. Omics Edu
  • Certificate
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