2025 Data Chemistry OLCC

Welcome to the 2025 Data Chemistry OLCC Jupyter Book. This site is under construction.

Module 1: OLCC Primer

• Module 1.1: OLCC Primer — OLCC Primer

• 1.2 Python Basics — Python Basics

• 1.3 Python Intermediate — Python Intermediate

Module 2: Introduction:

• 2.1 PubChem Data Types — PubChem Data Types

• 2.2 PUG-REST Activity — PUG-REST Activity

Module 3: Public Chemical Databases

• Module 1.1: Public Compound Databases — Survey of Public Chemical Databases

Module 4: Chemical Representations

• 4.1 Chemical Representation — Introduction to Chemical Representations

• 4.2 PubChem 3D — PubChem3D

• 4.3 SMARTS Substructure Searching — Substructure Search with Smarts

Module 5: Searching Chemical Databases

• 5.1 Exploring PubChem — Explore PubChem

• 5.1 Searching with Structures — Structure Inputs

• 5.1 List Conversions — List Conversion

Module 6: BioAssays

• PubChem Bioactivity Primer — Bioactivity Primer

• Exploratory Data Analysis 1: Concordance of Thyroid Hormone Receptor Activity in Rats and Humans — Exploratory Data Analysis Protein

• Exploratory Data Analysis 2:Chemical Modulation of Renin-Angiotensin-Aldosterone system (RAAS) — Exploratory Data Analysis Pathways

Module 7: QSPR

• Molecular Descriptors — Quantitative Structure Property Relationships

Module 8: Molecular Similarity

• Fingerprint Generation — Molecular Similarity Part 1

• What is a bit vector? — Molecular Similarity Part 2

• Objectives — Molecular Similarity Part 3

Module 9: Computer Aided Drug Discovery and Design

• Virtual Screening — Virtual Screening

Module 10: Machine Learning Activity

• modules/10-Machine-Learning/10-01-supervised-ML1 — Supervised ML Activity

Appendices

• Introduction to Pandas - Pandas