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The Insilico Lab
Home
Programs / Initiatives
The Insilico Lab National Drug Discovery Challenge
Stage 2 Application
About
Members
Tutorials
An Introduction to Computer-Aided Drug Design (CADD)
Major Approaches in CADD
The CADD Workflow
Essential Software and Data Resources for CADD
Ligand Library Preparation using PubChem
Introduction to PubChem
Steps to Prepare a Ligand Library
Downloading Ligand Structures
How to Prepare Ligand Library
An Introduction to SMILES
The Basic Rules of SMILES
Where to Get SMILES Strings
Druglikeness Screening
Accessing SwissADME
Understanding the Results
Protein Target Selection
Understanding Protein Targets
Strategies for Protein Target Identification
Protein Data Bank (PDB)
Step-by-Step Guide to Using PDB
Protein Preparation
ProteinPrep
In silico ADMET Prediction
Introduction to ADMETlab 3.0
Step-by-Step Guide to Using ADMETlab 3.0
Single Molecule Evaluation
Batch Screening
ADMETlab 3.0 Output
Medicinal Chemistry Properties
Absorption Parameters
Distribution Parameters
Metabolism Parameters
Excretion Parameters
Toxicity Parameters
Applying ADMET Predictions
Molecular Docking
What is Molecular Docking?
The Molecular Docking Workflow
Understanding the Output
Installation of PyRx
Installation of Chimera
Protein of Interest
Protein Preparation
Downloading Small Molecules from PubChem
Binding Pocket
Types of Binding Pockets
How to Identify Binding Pockets
Predicting Binding Pockets with DoGSite3
Molecular Dynamics Simulations
Chemoinformatics & QSAR
Chemoinformatics in Drug Discovery
Introduction to RDKit
Introduction to SMILES
Representing Alkene and Alkyne
Disconnected Structures
Branching
Rings
Stereochemistry
Visualizing Molecules
Calculating Molecular Properties and Descriptors
Molecular Weight
LogP (Octanol-Water Partition Coefficient)
Hydrogen Bond Acceptors (HBA)
Hydrogen Bond Donors (HBD)
Introduction to Biopython
Google Colab Setup for Biopython
Protein sequence
Gene → Protein
FASTA Files
AI in Drug Discovery
Open-Source Tools & Resources
Outreach & Opportunities
UTME Access Grant (2026)
Training
3-Week Virtual Research Training in CADD (2026)
3-Week Virtual Research Training in CADD (Second Cohort 2026)
3-Week Virtual Research Training in CADD (Third Cohort 2026)
3-Week Virtual Research Training in CADD (Fourth Cohort 2026)
Blog/News
News
ProteinPrep
Graduate Intern
Graduate Intern Application
Graduate Intern Application Cohort 2
Role of CADD (1)
Network Pharmacology
Molecular Dynamics Simulation
Contact
The Insilico Lab
Home
Programs / Initiatives
The Insilico Lab National Drug Discovery Challenge
Stage 2 Application
About
Members
Tutorials
An Introduction to Computer-Aided Drug Design (CADD)
Major Approaches in CADD
The CADD Workflow
Essential Software and Data Resources for CADD
Ligand Library Preparation using PubChem
Introduction to PubChem
Steps to Prepare a Ligand Library
Downloading Ligand Structures
How to Prepare Ligand Library
An Introduction to SMILES
The Basic Rules of SMILES
Where to Get SMILES Strings
Druglikeness Screening
Accessing SwissADME
Understanding the Results
Protein Target Selection
Understanding Protein Targets
Strategies for Protein Target Identification
Protein Data Bank (PDB)
Step-by-Step Guide to Using PDB
Protein Preparation
ProteinPrep
In silico ADMET Prediction
Introduction to ADMETlab 3.0
Step-by-Step Guide to Using ADMETlab 3.0
Single Molecule Evaluation
Batch Screening
ADMETlab 3.0 Output
Medicinal Chemistry Properties
Absorption Parameters
Distribution Parameters
Metabolism Parameters
Excretion Parameters
Toxicity Parameters
Applying ADMET Predictions
Molecular Docking
What is Molecular Docking?
The Molecular Docking Workflow
Understanding the Output
Installation of PyRx
Installation of Chimera
Protein of Interest
Protein Preparation
Downloading Small Molecules from PubChem
Binding Pocket
Types of Binding Pockets
How to Identify Binding Pockets
Predicting Binding Pockets with DoGSite3
Molecular Dynamics Simulations
Chemoinformatics & QSAR
Chemoinformatics in Drug Discovery
Introduction to RDKit
Introduction to SMILES
Representing Alkene and Alkyne
Disconnected Structures
Branching
Rings
Stereochemistry
Visualizing Molecules
Calculating Molecular Properties and Descriptors
Molecular Weight
LogP (Octanol-Water Partition Coefficient)
Hydrogen Bond Acceptors (HBA)
Hydrogen Bond Donors (HBD)
Introduction to Biopython
Google Colab Setup for Biopython
Protein sequence
Gene → Protein
FASTA Files
AI in Drug Discovery
Open-Source Tools & Resources
Outreach & Opportunities
UTME Access Grant (2026)
Training
3-Week Virtual Research Training in CADD (2026)
3-Week Virtual Research Training in CADD (Second Cohort 2026)
3-Week Virtual Research Training in CADD (Third Cohort 2026)
3-Week Virtual Research Training in CADD (Fourth Cohort 2026)
Blog/News
News
ProteinPrep
Graduate Intern
Graduate Intern Application
Graduate Intern Application Cohort 2
Role of CADD (1)
Network Pharmacology
Molecular Dynamics Simulation
Contact
More
Home
Programs / Initiatives
The Insilico Lab National Drug Discovery Challenge
Stage 2 Application
About
Members
Tutorials
An Introduction to Computer-Aided Drug Design (CADD)
Major Approaches in CADD
The CADD Workflow
Essential Software and Data Resources for CADD
Ligand Library Preparation using PubChem
Introduction to PubChem
Steps to Prepare a Ligand Library
Downloading Ligand Structures
How to Prepare Ligand Library
An Introduction to SMILES
The Basic Rules of SMILES
Where to Get SMILES Strings
Druglikeness Screening
Accessing SwissADME
Understanding the Results
Protein Target Selection
Understanding Protein Targets
Strategies for Protein Target Identification
Protein Data Bank (PDB)
Step-by-Step Guide to Using PDB
Protein Preparation
ProteinPrep
In silico ADMET Prediction
Introduction to ADMETlab 3.0
Step-by-Step Guide to Using ADMETlab 3.0
Single Molecule Evaluation
Batch Screening
ADMETlab 3.0 Output
Medicinal Chemistry Properties
Absorption Parameters
Distribution Parameters
Metabolism Parameters
Excretion Parameters
Toxicity Parameters
Applying ADMET Predictions
Molecular Docking
What is Molecular Docking?
The Molecular Docking Workflow
Understanding the Output
Installation of PyRx
Installation of Chimera
Protein of Interest
Protein Preparation
Downloading Small Molecules from PubChem
Binding Pocket
Types of Binding Pockets
How to Identify Binding Pockets
Predicting Binding Pockets with DoGSite3
Molecular Dynamics Simulations
Chemoinformatics & QSAR
Chemoinformatics in Drug Discovery
Introduction to RDKit
Introduction to SMILES
Representing Alkene and Alkyne
Disconnected Structures
Branching
Rings
Stereochemistry
Visualizing Molecules
Calculating Molecular Properties and Descriptors
Molecular Weight
LogP (Octanol-Water Partition Coefficient)
Hydrogen Bond Acceptors (HBA)
Hydrogen Bond Donors (HBD)
Introduction to Biopython
Google Colab Setup for Biopython
Protein sequence
Gene → Protein
FASTA Files
AI in Drug Discovery
Open-Source Tools & Resources
Outreach & Opportunities
UTME Access Grant (2026)
Training
3-Week Virtual Research Training in CADD (2026)
3-Week Virtual Research Training in CADD (Second Cohort 2026)
3-Week Virtual Research Training in CADD (Third Cohort 2026)
3-Week Virtual Research Training in CADD (Fourth Cohort 2026)
Blog/News
News
ProteinPrep
Graduate Intern
Graduate Intern Application
Graduate Intern Application Cohort 2
Role of CADD (1)
Network Pharmacology
Molecular Dynamics Simulation
Contact
Stage 2 Application
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