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2025 Data Chemistry OLCC
Module 1: OLCC Primer
Module 1.1: OLCC Primer
1.2 Python Basics
1.3 Python Intermediate
Module 2: Introduction
2.1 PubChem Data Types
2.2 PUG-REST Activity
Module 3: Public Chemical Databases
Module 1.1: Public Compound Databases
Module 4: Chemical Representations
4.1 Chemical Representation
4.2 PubChem 3D
4.3 SMARTS Substructure Searching
Module 5: Searching Chemical Databases
5.1 Exploring PubChem
5.1 Searching with Structures
5.1 List Conversions
Module 6: BioAssays
PubChem Bioactivity Primer
Exploratory Data Analysis 1:
Concordance of Thyroid Hormone Receptor Activity in Rats and Humans
Exploratory Data Analysis 2:
Chemical Modulation of Renin-Angiotensin-Aldosterone system (RAAS)
Module 7: Quantitative Structure Property Reationships
Molecular Descriptors
Module 8: Molecular Similarity
Fingerprint Generation
What is a bit vector?
Objectives
Module 9: Computer-Aided Drug Discovery and Design
Virtual Screening
Module 10: Supervised ML
Machine Learning Basics
Appendices
Introduction to Pandas
Repository
Open issue
Index
